A unified kinetic Monte Carlo approach to evaluate (a)symmetric block and gradient copolymers with linear and branched chains illustrated for poly(2-oxazoline)s

Abstract

The synthesis of well-defined gradient, block-gradient and di-block copolymers with both asymmetric and symmetric compositions considering hydrophilic and hydrophobic monomer units is relevant for application fields, such as drug/gene delivery...

In Situ NMR Measurement of Reactivity Ratios for the Copolymerization of 3,4-Dimethoxystyrene and para-Substituted Styrene

“…As the r 3,4‑DMS is larger than 1 and the r styrene is slightly smaller than 1, for the copolymerization of styrene and 3,4-DMS in toluene at 70 °C in a batch reactor, 3,4-DMS would preferentially be polymerized, resulting in increased f 1 with reaction time/conversion, as seen in Figure . With the copolymerization progresses, the copolymer will contain increased concentration of styrene, resulting in the formation of a weak gradient copolymer …”

“…With the copolymerization progresses, the copolymer will contain increased concentration of styrene, resulting in the formation of a weak gradient copolymer. 36 Reactivity ratios were also determined by means of the linear least squares (LLS) Kelen−Tudos method for comparison and reference. The determined reactivity ratios for the copolymerization of 3,4-dimethoxystyrene and para-substituted styrene with different substitute groups at 70 °C in toluene-d 8 are listed in Table 2, while those for the copolymerization of 3,4dimethoxystyrene and styrene at 70 °C in DMSO-d 6 and at different temperatures (60 and 80 °C) in toluene-d 8 are summarized in Table 3.…”

Machine Learning-Assisted Identification of Copolymer Microstructures Based on Microscopic Images

“…In other words, there are chain-to-chain deviations. Even specific synthesis recipes can lead to different structures than the target. , That is the critical reason why it is difficult to analyze its microstructure.…”

Simulation time analysis of kinetic Monte Carlo algorithmic steps for basic radical (de)polymerization kinetics of linear polymers

“…[15][16][17] If one aims at very detailed population-dependent information, with extreme cases being the detailed ordering of comonomer units in copolymer chains or the location of branches in branched polymers, deterministic methods pose practical limitations in the amount of information that can be tracked. [18][19][20][21][22] These limitations can be overcome by using the stochastic modelling approach instead. The most successful implementation is the Gillespie stochastic simulation algorithm (SSA) which has evolved as the core part of widely employed kinetic Monte Carlo (kMC) algorithms.…”