相关论文: Digitalization of Free-Radical Polymerization
Molecular process of crystallization from an oriented amorphous state was reproduced by molecular dynamics simulation for a realistic polyethylene model. Initial oriented amorphous state was obtained by uniaxial drawing an isotropic glassy…
Long linear polymers in dilute solutions are known to undergo a collapse transition from a random coil (expand itself) to a compact ball (fold itself up) when the temperature is lowered, or the solvent quality deteriorates. A natural model…
Polarizers and polarization selective resonant cavities (e.g., ring resonators, gratings), are key components for applications to photography, coherent optical detection, polarization-division-multiplexing, optical sensing and liquid…
Vitrimers are a class of crosslinked polymer that are capable of undergoing bond exchange reactions, allowing structural reorganization while maintaining overall network integrity. Two key features that are particularly relevant when this…
In two-photon polymerization (TPP), the degree of conversion (DC) of the resin has an effect on a broad range of material properties like refractive index (RI) or stiffness. Heterogeneous DC can substitute material doping and multimaterial…
Investigating nanoplasmonics using time-dependent approaches permits shedding light on the dynamic optical properties of plasmonic structures, which are intrinsically connected with their potential applications in photochemistry and…
In this study, we propose a theoretical framework to investigate the interactions between flexible polymer chains, specifically polyelectrolytes (PEs). By calculating the system's free energy while considering position-dependent mutual…
A microscopic theory for cation diffusion in polymer electrolytes is presented. Based on a thorough analysis of molecular dynamics simulations on PEO with LiBF$_4$ the mechanisms of cation dynamics are characterised. Cation jumps between…
Warm dense matter systems created in the laboratory are highly dynamical. In such cases electron dynamics is often needed to accurately simulate the evolution and properties of the system. Large systems force one to make simple…
Polymers are diverse and versatile materials that have met a wide range of material application demands. They come in several flavors and architectures, e.g., homopolymers, copolymers, polymer blends, and polymers with additives. Searching…
The focus of this study is the construction and numerical validation of parallel block preconditioners for low order virtual element discretizations of the three-dimensional Maxwell equations. The virtual element method (VEM) is a recent…
Fluorite ferroelectrics are exciting candidates for next-generation non-volatile memory devices because their unique ferroelectric mechanism, which arises from unconventional oxygen displacements, permits ferroelectricity with minimal…
The development of X-ray free-electron lasers (XFELs) has enabled ultrafast X-ray diffraction (XRD) experiments, which are capable of resolving electronic/vibrational transitions and structural changes in molecules, or capturing molecular…
Organic electrochemical transistors formed by in operando electropolymerization of the semiconducting channel are increasingly becoming recognized as a simple and effective implementation of synapses in neuromorphic hardware. However, very…
Predicting monomer reactivity ratios is crucial for controlling monomer sequence distribution in copolymers and their properties. Traditional experimental methods of determining reactivity ratios are time-consuming and resource-intensive,…
A dispersion relation formalism for the virtual Compton scattering (VCS) reaction on the proton is presented, which for the first time allows a dispersive evaluation of 4 generalized polarizabilities at a four-momentum transfer $Q^2 \leq$…
For a detailed understanding of chemical processes in nature and industry, we need accurate models of chemical reactions in complex environments. While Eyring transition state theory is commonly used for modeling chemical reactions, it is…
We propose a new method for electrophoretic separation of DNA in which adsorbed polymers are driven over a disordered two-dimensional substrate which contains attractive sites for the polymers. Using simulations of a model for long polymer…
A brief review of modeling and simulation methods for a study of polymers at interfaces is provided. When studying truly multiscale problems as provided by realistic polymer systems, coarse graining is practically unavoidable. In this…
We discuss various aspects of the randomly interacting directed polymers with emphasis on the phases and phase transition. We also discuss the behaviour of overlaps of directed paths in a random medium.