相关论文: Digitalization of Free-Radical Polymerization
A Monte Carlo (MC) simulation method based on the Gillespie algorithm is developed for the polymerization of branched polyetherimides from two back-bone monomers [4,4'-bisphenol A dianhydride (BPADA) and m-phenylenediamine (MPD)], a chain…
Direct dynamic nuclear polarization of 1H nuclei in frozen water and water-ethanol mixtures is demonstrated using silicon nanoparticles as the polarizing agent. Electron spins at dangling-bond sites near the silicon surface are identified…
A variational approach, based on a discrete representation of the chain, is used to calculate free energy and conformational properties in polyelectrolytes. The true bond and Coulomb potentials are approximated by a trial isotropic harmonic…
The long time dynamics of polymeric materials has been extensively studied in the past through various experimental techniques and computer simulations. While computer simulations typically treat generic, simplified models, experiments deal…
The electron's charge and spin degrees of freedom are at the core of modern electronic devices. With the in-depth investigation of two-dimensional materials, another degree of freedom, valley, has also attracted tremendous research…
We study the interplay between charge doping and intermolecular distance in the polymerization of C60 fullerene chains by means of density functional theory (DFT)-based first principle calculations. The potential energy surface analysis…
Polymer flooding is a mature enhanced oil recovery technique that has been successfully applied in many field projects. By injecting polymer into a reservoir, the viscosity of water is increased, and the efficiency of water flooding is…
Under pressure, carbon monoxide (CO) transforms into a polymer that can be recovered to ambient conditions. While this transformation can occur without additional stimuli, experimental observations have shown that laser irradiation can…
In this work we studied polymerization-induced self-assembly by means of computer simulations. Using this model, phase diagrams of the micelle states were constructed depending on the polymer concentration and the asymmetry of the…
Mono- and poly-disperse melts of oligomers (average length 10 monomers) of trans-1,4-polyisoprene are simulated in full atomistic detail. The force-field is developed by means of a mixture of ab initio quantum-chemistry and an automatic…
By applying a new technique for dynamic nuclear polarization involving simultaneous excitation of electronic and nuclear transitions, we have enhanced the nuclear polarization of the nitrogen nuclei in 15N@C60 by a factor of 1000 at a fixed…
The spatial and temporal control of material properties at a distance has yielded many unique innovations including photo-patterning, 3D-printing, and architected material design. To date, most of these innovations have relied on light,…
The possibilities to fractionate copolymers with respect to their chemical composition on a preparative scale by means of the establishment of liquid/liquid phase equilibria were studied for random copolymers of styrene and acrylonitrile…
Chemically induced dynamic nuclear polarization is a ubiquitous phenomenon in photosynthetic reaction centers. The relevant nuclear spin observables are a direct manifestation of the radical-pair mechanism. We here use quantum trajectories…
In this article, we report a fully ab initio variational Monte Carlo study of the linear, and periodic chain of Hydrogen atoms, a prototype system providing the simplest example of strong electronic correlation in low dimensions. In…
Frontal Polymerization (FP) was recently demonstrated as a faster, more energy-efficient way to manufacture fiber-reinforced thermosetting-polymer-matrix composites. FP uses heat from the exothermic reaction of the solution of monomer and…
An analysis of the glass transition of four materials with similar chemical structures is performed: PET, PEN and two PET/PEN blends (90/10 and 70/30 w/w). During the melt processing of the blends transesterification reactions yield block…
Frontal polymerization (FP) is an approach for thermosetting plastics at lower energy cost than an autoclave. The potential to generate simultaneous propagation of multiple polymerization fronts has been discussed as an exciting…
The properties of hydrogen under extreme conditions are important for many applications, including inertial confinement fusion and astrophysical models. A key quantity is given by the electronic density response to an external perturbation,…
Exposing a molecule to intense light pulses may bring this molecule to a nonstationary quantum state, thus launching correlated dynamics of electronic and nuclear subsystems. Although much had been achieved in the understanding of…