相关论文: Digitalization of Free-Radical Polymerization
Micro and nanostructured electrodes form an integral part of a wide variety of electrochemical systems for biomolecule detection, batteries, solar cells, scanning electrochemical microscopy, etc. Given the complexity of the electrode…
In this study, we investigate both experimentally and computationally the molecular interactions of two distinct polymers with graphene. Our experimental findings indicate that the use of a polymer mixture reduces the transfer induced…
Because final properties of nanoscale polymeric structures are largely determined by the solid-state microstructure of the confined polymer, it is imperative not only to understand how the microstructure of polymers develops under nanoscale…
Limited-valency colloidal particles can self-assemble into polymeric structures analogous to molecules. While their structural equilibrium properties have attracted wide attention, insight into their dynamics has proven challenging. Here,…
While the structural dynamics of chromophores are of interest for a range of applications, it is experimentally very challenging to resolve the underlying microscopic mechanisms. Glassy dynamics are also challenging for atomistic…
The kinetics of the free-radical polymerization of isobornyl methacrylate (IBoMA) at 80C, initiated by benzoyl peroxide (BPO), was determined by differential scanning calorimetry (DSC), using sample pans previously sealed in air or in…
Traditional plastics demand a choice between durability (thermosets) and reprocessability (thermoplastics). Vitrimers are a recent class of polymer network combining both these qualities. Their increased cost of production can be offset by…
The question of how stiff polymers are able to pack into small containers is particularly relevant to the study of DNA packaging in viruses. A reduced version of the problem based on coarse-grained representations of the main components of…
Altering chemical reactivity and material structure in confined optical environments is on the rise, and yet, a conclusive understanding of the microscopic mechanisms remains elusive. This originates mostly from the fact that accurately…
High-throughput computational screening of polymers offers a powerful way to address the imbalance between the vast number of polymers synthesised for diverse applications and the relatively small subset that can be studied using atomistic…
We study the viscoelastic response of amorphous polymers using theory and simulations. By accounting for internal stresses and considering instantaneous normal modes (INMs) within athermal non-affine theory, we make parameter-free…
We have developed a technique to accelerate the acquisition of effectively uncorrelated configurations for off-lattice models of dense polymer melts which makes use of both parallel tempering and large scale Monte Carlo moves. The method is…
Photoinduced isomerization reactions, including ring-opening reactions, lie at the heart of many processes in nature. The mechanisms of such reactions are determined by a delicate interplay of coupled electronic and nuclear dynamics…
We consider the adsorption of a random heteropolymer onto an interface within the model by Garel et al. [1] by taking into account self-interactions between the monomers. Within the replica trick and by using a self-consistent preaveraging…
Physical representations of data offer physical and spatial ways of looking at, navigating, and interacting with data. While digital fabrication has facilitated the creation of objects with data-driven geometry, rendering data as a…
The study of electronic transitions within a molecule connected to the absorption or emission of light is a common task in the process of the design of new materials. The transitions are complex quantum mechanical processes and a detailed…
Leveraging thermal losses as a useful consequence of surface plasmons in metal nanostructures has gained traction in recent years. This thermalization of hot electrons also induces a resistance change to an applied bias current, which we…
Partitioning of (bio)materials in polymeric mixtures is a key phenomenon both in cellular environments, as well as in industrial applications. In cells, several macromolecules are suspended within different biomolecular phases. On the other…
Polymers in a turbulent flow are subject to intense strain, which can cause their scission and thereby limit the experimental study and application of phenomena such as turbulent drag reduction and elastic turbulence. In this paper, we…
The inclusion of electronic polarization is of crucial importance in molecular simulations of systems containing charged moieties. When neglected, as often done in force field simulations, charge-charge interactions in solution may become…