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Cells contain multiple condensates which spontaneously form due to the heterotypic interactions between their components. Although the proteins and disordered region sequences that are responsible for condensate formation have been…
The growing interest in the dynamical properties of colloidal suspensions, both in equilibrium and under an external drive such as shear or pressure flow, requires the development of accurate methods to correctly include hydrodynamic…
Vitrimers - a class of polymer networks which are covalently crosslinked and insoluble like thermosets, but flow when heated like thermoplastics - contain dynamic links and/or crosslinks that undergo an associative exchange reaction. These…
We report a simulation study for bottle-brush polymers grafted on a rigid backbone. Using a standard coarse-grained bead-spring model extensive molecular dynamics simulations for such macromolecules under good solvent conditions are…
Designing complex engineered systems requires managing tightly coupled trade-offs between subsystem capabilities and resource requirements. Monotone co-design provides a compositional language for such problems, but its generality does not…
Analysis of complex networks, particularly material networks such as the carbon skeleton of hydrocarbons generated in hydrocarbon pyrolysis in carbon-rich systems, is essential for effectively describing, modeling, and predicting their…
Dynamical polydispersity in single-particle properties, for example a fluctuating particle size, shape, charge density, etc., is intrinsic to responsive colloids (RCs), such as biomacromolecules or microgels, but is typically not resolved…
Although there are theoretical predictions [\textit{Eur.~Phys.~J.~E} \textbf{41} (2018) 110] for the rich phase behaviour of colloidal cubes mixed with non-adsorbing polymers, a thorough verification of this phase behaviour is still…
Star block copolymers (s-BCPs) have potential applications as novel surfactants or amphiphiles for emulsification, compatbilization, chemical transformations and separations. s-BCPs are star-shaped macromolecules comprised of linear chains…
We investigate iterative low-resolution message-passing algorithms for quasi-cyclic LDPC codes with horizontal and vertical layered schedules. Coarse quantization and layered scheduling are highly relevant for hardware implementations to…
We investigate the role played by the bidispersity of polymer chains on the local structure and the potential of mean force (PMF) between silica nanoparticles (NPs) in a polystyrene melt. We use the hybrid particle-field molecular dynamics…
Developing construction methods of materials tailored for given applications with absolute control over building block placement poses an immense challenge. DNA-coated colloids offer the possibility of realising programmable self-assembly,…
Developing complex biomolecular workflows is not always straightforward. It requires tedious developments to enable the interoperability between the different biomolecular simulation and analysis tools. Moreover, the need to execute the…
Bundles of filamentous polymers are primary structural components of a broad range of cytoskeletal structures, and their mechanical properties play key roles in cellular functions ranging from locomotion to mechanotransduction and…
The catanionic system didodecyldimethylammonium bromide (DDAB)- sodium taurodeoxycholate (STDC)-D2O is characterized by an exceptionally extended L1 region. The comparison of self-diffusion coefficient of the solvent and the DDAB embedded…
An innovative method is proposed to generate configurations of coarse grained models for polymer melts. This method, largely inspired by chemical ``radical polymerization'', is divided in three stages: (i) nucleation of radicals (reacting…
Over the past two decades polymer nanocomposites have received tremendous interest from industry and academia due to their advanced properties comparative to polymer blends. Many computational studies have revealed that the macroscopic…
Amphiphilic polymers in aqueous solutions can self-assemble to form bilayer membranes, and their elastic properties can be captured by the well-known Helfrich model involving several elastic constants. In this paper, we employ the…
We study theoretically the structure of sliding grafted polymer layers or SGP layers. These interfacial structures are built by attaching each polymer to the substrate with a ring-like molecule such as cyclodextrins. Such a topological…
A uniformly coated MoS2/Carbon-nanocomposite with three-dimensional hierarchical architecture based on carbonized bacterial cellulose (CBC) nanofibers is synthesized by a facile one-step hydrothermal method followed by thermal annealing at…