Related papers: Digitalization of Free-Radical Polymerization
The first experience of virtual free-radical polymerization of a set of vinyl monomers in the framework of the digital twins (DTs) concept (Polymers 2023, 15, 2999) is extended to methyl methacrylate, copolymerized with small additives of…
The first experience of virtual free-radical copolymerization (FRCP) of methyl methacrylate with stable radicals fullerene C60 and TEMPO in the framework of the digital twins (DTs) concept (arXiv:2309.11616 [physics.chem-ph]) is extended to…
The first experience of virtual free-radical copolymerization (FRCP) of vinyl monomers with stable radicals in the framework of the digital twins (DTs) concept (arXiv:2309.11616 [physics.chem-ph] and arXiv:2311.02752 [cond-mat.mtrl-sci]) is…
Polymerization is a fundamental chemical process enabling large-scale production of material components across modern industries. By transforming a monomer mixture into a cross-linked polymer network, polymerization induces changes in…
Several dimerization products of fullerene C60 are presented and thoroughly characterized with a quantum chemical DFT model augmented by dispersion. We reanalyze and expand significantly the number of known dimers from 12 to 41. Many of the…
The process of dimerization, in which two monomers bind to each other and form a dimer, is common in nature. This process can be modeled using rate equations, from which the average copy numbers of the reacting monomers and of the product…
An innovative method is proposed to generate configurations of coarse grained models for polymer melts. This method, largely inspired by chemical ``radical polymerization'', is divided in three stages: (i) nucleation of radicals (reacting…
Dimerization and subsequent aggregation of polymers and biopolymers often occur under nonequilibrium conditions. When the initial state of the polymer is not collapsed or the final folded native state, the dynamics of dimerization can…
Polymer packaging plays a crucial role in food preservation but poses major challenges in recycling and environmental persistence. To address the need for sustainable, high-performance alternatives, we employed a polymer informatics…
We present a novel approach to design durable and chemically recyclable ring-opening polymerization (ROP) class polymers. This approach employs digital reactions using virtual forward synthesis (VFS) to generate over 7 million ROP polymers…
Large-scale practical applications of fullerene (C60) in nanodevices could be significantly facilitated if the commercially-available micrometer-scale raw C60 powder were further processed into a one-dimensional (1D) nanowire-related…
There is increasing attention to chemical applications of transmission electron microscopy, which is often plagued by radiation damage. The damage in organic matter predominantly occurs via ionization (radiolysis). Although radiolysis is…
Developing efficient and universal polymer crosslinking strategies is pivotal for advanced material design, especially for challenging matrixes like polyethylene, polypropylene, and polystyrene. Traditional crosslinkers such as…
The polymer dynamics of homogeneous C$_{60}$-polystyrene mixtures in the molten state are studied via molecular simulations using two interconnected levels of representation for polystyrene nanocomposites: (a) A coarse-grained…
Molecular process of polymer collapse was reproduced by isothermal molecular dynamics simulation. The initial polymer chains were obtained by mean of random walks in continuum space. Two potential models were considered to represent short…
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…
The investigation of freezing transitions of single polymers is computationally demanding, since surface effects dominate the nucleation process. In recent studies we have systematically shown that the freezing properties of flexible,…
Frontal polymerization is a promising energy-saving method for rapid fabrication of polymer components with good mechanical properties. In these systems, a small energy input is sufficient to convert monomers, from a liquid or soft solid…
Although the amino acid tyrosine is among the main building blocks of life, its photochemistry is not fully understood. Traditional theoretical simulations are neither accurate enough, nor computationally efficient to provide the missing…
Fullerenes are known to be polarizable due to the strained carbon-carbon bonds and high surface curvature. Electronic polarization of fullerenes is of steady practical importance, since it leads to non-additive interactions and, therefore,…