Related papers: Digitalization of Free-Radical Polymerization
The induction of dc electronic transport in rigid and flexible trans-polyacetylene oligomers according to the $\omega$ vs. $2\omega$ coherent control scenario is investigated using a quantum-classical mean field approximation. The approach…
We report classical and tight-binding molecular dynamics simulations of the C$_{60}$ fullerene and cubane molecular crystal in order to investigate intermolecular dynamics and polymerization processes. Our results show that, for 200 K and…
A theory of diffusion-controlled intramolecular reactions of polymer chain in dilute solution is formulated. Our model is based on the widely used diffusion-reaction formalism of Wilemski and Fixman (J. Chem. Phys. 60, 866 (1974). Our model…
Recent advances in Generalized Ensemble simulations and microcanonical analysis allowed the investigation of structural transitions in polymer models over a broad range of local bending and torsion strengths. It is reasonable to argue that…
Fullerides are crystals made from C60 molecules. When doped with alkali metals the valence electrons of the alkali atoms are transfered to the C60 molecules. We show how to set up a model Hamiltonian to describe the correlated hopping of…
We reveal an interplay between temperature and radical concentration necessary to establish thermal mixing (TM) as an efficient dynamic nuclear polarization (DNP) mechanism. We conducted DNP experiments by hyperpolarizing widely used DNP…
We demonstrate a simple and effective technique for dispersing pristine (unfunctionalized) graphene at high concentrations in a wide range of organic solvents by use of a stabilizing polymer (polyvinylpyrrolidone, PVP). These…
Photon thermalisation and condensation in dye-filled microcavities is a growing area of scientific interest, at the intersection of photonics, quantum optics and statistical physics. We give here a short introduction to the topic, together…
We demonstrate for the first time coherent control of bond making, a milestone on the way to coherent control of photo-induced bimolecular chemical reactions. In strong-field multiphoton femtosecond photoassociation experiments, we find the…
We present a simple reaction kinetics model to describe the polymer synthesis used by Lusignan et al. (PRE, 60, 5657, 1999) to produce randomly branched polymers in the vulcanization class. Numerical solution of the rate equations gives…
Development of new greenhouse gas scavengers is actively pursued nowadays. Volatility caused solvent consumption and significant regeneration costs associated with the aqueous amine solutions motivate search for more technologically and…
Here we introduce a versatile stereolithographic route to produce three different kinds of Si-containing thermosets that yield high performance ceramics upon thermal treatment. Our approach is based on a fast and inexpensive thiol-ene free…
Trehalose diesters exhibiting $\alpha$,$\omega$-unsaturation are glycolipids which can be easily polymerized by ADMET (acyclic diene metathesis) polymerization. In this paper, enzymatic esterification was performed to selectively esterify…
We discuss the dynamical polarization, optical response in low-frequency regime under in-plane polarized driving field of the silicene. The dynamical polarization, dielectric function, and absorption of radiation in infrared region are…
Linear polarization analysis of hard x-rays is employed to probe electronic anisotropies in metal-containing complexes with very high selectivity. We use the pronounced linear dichroism of nuclear resonant x-ray scattering to determine…
We present fully atomistic Molecular Dynamics simulation results on a main-chain polymer, 1,4-Polybutadiene, in the merging region of the $\alpha$- and $beta$-relaxations. A real space analysis reveals the occurrence of localized motions…
This review summarizes recent progress in investigating polymer systems by using Differential dynamic microscopy (DDM), a rapidly emerging approach that transforms a commercial microscope by combining real-space information with the…
Among metal additive manufacturing technologies, powder-bed fusion features very thin layers and rapid solidification rates, leading to long build jobs and a highly localized process. Many efforts are being devoted to accelerate simulation…
The reactions of fullerene C60 with atomic fluorine have been studied by unrestricted broken spin-symmetry Hartree-Fock (UBS HF) approach implemented in semiempirical codes based on AM1 technique. The calculations were focused on a…
Li4C60, one of the best representatives of lithium intercalated fullerides, features a novel type of 2D polymerization. Extensive investigations, including laboratory x-ray and synchrotron radiation diffraction, 13C NMR, MAS and Raman…