Monte Carlo simulation of sequence distributions of acrylonitrile copolymers

Abstract

A Monte Carlo simulation examining the effect of monomer ratios on the composition and sequence distribution of acrylonitrile(AN) copolymers with N-vinyl pyrrolidone (NVP), itaconic acid (IA), and acrylic acid (AA) as comonomers has been developed. The Kelen-Tudos method was used to estimate monomer reactivity ratios. The results of the simulation are consistent with the academic conclusion and are as foreseen by the experimental data. The average number of NVP identical monomers in a sequence length of AN/NVP copolymer chain increases continuously and the average number of AN identical monomers in a sequence length shows a prominent decrease with an increase of NVP concentration in the feed. Changes in the monomer average number of AN/IA and AN/AA copolymers in a sequence length were the same as those of AN/ NVP copolymer with an increase of comonomer concentration in the feed. The optimum weight ratio of AN with comonomers for manufacturing carbon fibers is 98/2. © 2005 Wiley Periodicals, Inc. J Appl Polym Sci 96: [483][484][485][486][487][488] 2005

Microporous Carbon Nanofibers Derived from Poly(acrylonitrile‐co‐acrylic acid) for High‐Performance Supercapacitors

“…The reactivity ratios of AN and AA are 0.495 and 2.50, respectively,i nasystem composed of dimethyl sulfoxide as solvent and azobis(isobutyronitrile) as initiator. [24] As ar esult, the AA can be randomly and uniformly arranged in the copolymer chain even at am uch lower concentration than AN. When the AA contenti sl ow,i t can only reach al ow degree of polymerization.…”

“…The doped nitrogen contents of CNF‐6, CNF‐12, and CNF‐18 are 1.3, 2.12, and 1.11, respectively, as shown in Figure b. The introduction of AA reduces the nitrogen content in the copolymer, and accordingly the content of the nitrogen dopant in the CNFs decreases with increasing content of the AA segment . On the other hand, with increasing content of the AA monomer in the copolymerization, the number of AA segments in the copolymer also increases.…”

“…Detailed information on the synthesis of the copolymer can be found in the Supporting Information. The reactivity ratios of AN and AA are 0.495 and 2.50, respectively, in a system composed of dimethyl sulfoxide as solvent and azobis(isobutyronitrile) as initiator . As a result, the AA can be randomly and uniformly arranged in the copolymer chain even at a much lower concentration than AN.…”

“…When the AA content is low, it can only reach a low degree of polymerization. It was reported that the maximum sequence length of the AA segment in the copolymer is only four when the molar ratio of AN to AA is fixed at 11.5:1 . Therefore, micropores with a narrow size distribution can be uniformly dispersed in the CNFs after thermal degradation of AA.…”

On the determination of the ratios of the propagation rate constants on the basis of the MWD of copolymer chains: A new Monte Carlo algorithm

“…ref. [1][2][3][4][5][6][7][8] and older papers cited there. Most often it was used to "normal" radical copolymerization, i.e.…”