相关论文: Digitalization of Free-Radical Polymerization
Path integral-based simulation methodologies play a crucial role for the investigation of nuclear quantum effects by means of computer simulations. However, these techniques are significantly more demanding than corresponding classical…
We present numerical tests of the Virtual Element Method (VEM) tailored for the discretization of a three dimensional Poisson problem with high-order "polynomial" degree (up to $p=10$). Besides, we discuss possible reasons for which the…
The effect of a linear polymer dissolved in a reactive monomer on the kinetics of free-radical polymerization is studied. The selected system was a solution of polyisobutylene (PIB) in isobornyl methacrylate (IBoMA). Ternary phase diagrams…
This paper describes directed polymer on general time-correlated random field. Law of large numbers, existence and smoothness of limiting free energies are proved at all temperature. We also display the delocalized-localized transition, via…
The rapid growth of data-driven materials research has made it necessary to develop systematically designed, open databases of material properties. However, there are few open databases for polymeric materials compared to other material…
We review existing manifestations and prospects for ferroelectricity in electronically and optically active carbon-based materials. The focus point is the proposal for the electronic ferroelectricity in conjugated polymers from the family…
An important goal of self-assembly is to achieve a preprogrammed structure with high fidelity. Here, we control the valence of DNA-functionalized emulsions to make linear and branched model polymers, or `colloidomers'. The distribution of…
Chemistry in the ultracold regime enables fully quantum-controlled interactions between atoms and molecules, leading to the discovery of the hidden mechanisms in chemical reactions which are usually curtained by thermal averaging in the…
The random-dimer model is probably the most popular model for a one-dimensional disordered system where correlations are responsible for delocalization of the wave functions. This is the primary model used to justify the insulator-metal…
Ferroelectric materials with switchable spontaneous polarization underpin non-volatile memories, transistors, sensors, and emerging neuromorphic chips. Their performance and stability are governed by polarization dynamics and domain…
Carbon-based molecular semiconductors are explored for application in spintronics because their small spin-orbit coupling promises long spin life times. We calculate the electronic transport from first principles through spin valves…
Polymers are a versatile class of materials with widespread industrial applications. Advanced computational tools could revolutionize their design, but their complex, multi-scale nature poses significant modeling challenges. Conventional…
We present a quantum mechanical / molecular mechanics (QM/MM) to tackle chemical reactions with substantial molecular reorganization. For this, molecular dynamics simulations with smoothly switched interaction models are used to suggest…
Polymer models are a widely used tool to study the prebiotic formation of metabolism at the origins of life. Counts of the number of reactions in these models are often crucial in probabilistic arguments concerning the emergence of…
In the context of the development of bio-refineries, glycerol and its derivatives are co-products of the oleochemistry for which new valorization routes must be found. In this study, the polymerizability of divinylglycol (DVG), a…
Numerical results on the translocation of long biopolymers through mid-sized and wide pores are presented. The simulations are based on a novel methodology which couples molecular motion to a mesoscopic fluid solvent. Thousands of events of…
Frontal polymerization (FP) enables rapid curing of thermosets via a self-sustaining thermal wave, but its propagation mechanism can shift dramatically depending on processing conditions. In this study, we investigate the effect of trigger…
The process of numerical thermalization in particle-in-cell (PIC) simulations has been studied extensively. It is analogous to Coulomb collisions in real plasmas, causing particle velocity distributions (VDFs) to evolve towards a Maxwellian…
Pulse-shape analysis of the ionization signals from germanium gamma-ray spectrometers is a method for obtaining information that can characterize an event beyond just the total energy deposited in the crystal. However, as typically…
Herein, epoxy resin is cured by coupling quantum chemical (QC) calculations with molecular dynamics (MD) simulations that enable parameter-free prediction of material characteristics. A polymer network is formed by the reaction between base…