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We present a method for the controlled and robust generation of spatial superposition states of single atoms in micro-traps. Using a counter-intuitive positioning sequence for the individual potentials and appropriately chosen trapping…
Atomistic (atom-scale) and coarse-grained (meso-scale) simulations of structure and dynamics of poly-isoprene melts are compared. The local structure and chain packing is mainly determined by the atomistic details of the polymer…
Classical atomistic simulations based on interatomic potentials resolve lattice instabilities, defect nucleation, and microstructure evolution with high fidelity, but their accessible system sizes remain far below those required for…
Phase separation within polymer networks plays a central role in shaping the structure and mechanics of both synthetic materials and living cells, including the formation of biomolecular condensates within cytoskeletal networks. Previous…
Biopolymer length regulation is a complex process that involves a large number of subprocesses acting simultaneously across multiple spatial and temporal scales. An illustrative example important for genomic stability is the length…
Given that the physical properties of polymeric liquids extend on a wide range of lengthscales, it is computationally convenient to represent them by coarse-grained (CG) descriptions at various granularities to investigate local and global…
Transverse layering of molecular gyration spheres in spin-coated atactic polystyrene ($aPS$) films, for film thickness $R \leq$ 4$R_g$ ($R_g$ = unperturbed gyration radius), causes an increase in free energy that does not follow the…
Electropolymerization is a bottom-up materials engineering process of micro and nano-scale that utilizes electrical signals to deposit conducting dendrites' morphologies by a redox reaction in the liquid phase. It resembles synaptogenesis…
The inner structure of polymeric particles critically influences their phase behavior and functionality, governing their mechanical properties and their physical and chemical interactions. For thermoresponsive microgels, i.e. colloidal…
We introduce a protocol for dynamical dispersion engineering in an atomic chain consisting of an ordered array of multi-level atoms with subwavelength lattice constant. This chain supports dark states that are protected from dissipation in…
Polymerization of RNA from a template DNA is carried out by a molecular machine called RNA polymerase (RNAP). It also uses the template as a track on which it moves as a motor utilizing chemical energy input. The time it spends at each…
Nanocomposite materials made of block copolymer and nanoparticles display properties which can be different from the purely polymeric matrix. The resulting material is a crossover of the original properties of the block copolymer and the…
The structure of a polystyrene matrix filled with tightly cross-linked polystyrene nanoparticles, forming an athermal nanocomposite system, is investigated by means of a Monte Carlo sampling formalism. The polymer chains are represented as…
We present a detailed study of the structure-dynamics relationship of regio-regular and regio-random PEHT using different neutron scattering techniques. Deuteration is employed to modulate the coherent and incoherent cross-sections,…
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…
Optical properties of ensembles of three-level quantum emitters coupled to plasmonic systems are investigated employing a self-consistent model. It is shown that stimulated Raman adiabatic passage (STIRAP) technique can be successfully…
Evaluating the (dis)similarity of crystalline, disordered and molecular compounds is a critical step in the development of algorithms to navigate automatically the configuration space of complex materials. For instance, a structural…
We study photopolymerization in a low-molecular weight liquid crystal with non-uniform director gradients. Phase separation results in spatially non-uniform distribution of polymer density controlled by the distorted nematic matrix.…
We perform a thermodynamic analysis of the polymerization-induced phase separation in nanoparticle-monomer-polymer blends using a simple model recently proposed by V. V. Ginzburg (Macromolecules 2005, 38, 2362.). The model was adapted for…
Polymer-grafted nanoparticles (PGNPs) can provide property profiles than cannot be obtained individually by polymers or nanoparticles (NPs). Here, we have studied the mixing--demixing transition of symmetric copolymer melts of…