Application of quantum chemical methods in polymer chemistry

F Ruiperez - International Reviews in Physical Chemistry, 2019 - Taylor & Francis
The rapid development of computational hardware and software, as well as the advances in
new theoretical methodologies have allowed quantum chemistry, in particular density …

Computational package for copolymerization reactivity ratio estimation: Improved access to the error-in-variables-model

AJ Scott, A Penlidis - Processes, 2018 - mdpi.com
The error-in-variables-model (EVM) is the most statistically correct non-linear parameter
estimation technique for reactivity ratio estimation. However, many polymer researchers are …

Monomer structure and solvent effects on copolymer composition in (meth) acrylate radical copolymerization

TR Rooney, RA Hutchinson - Industrial & Engineering Chemistry …, 2018 - ACS Publications
Solvent effects on reactivity ratios (ri) and overall composition-averaged copolymer
propagation rate coefficients (kp, cop) are generally not observed during methacrylic ester …

DFT modeling of the alternating radical copolymerization and alder-ene reaction between maleic anhydride and olefins

I Nifant'ev, A Vinogradov, A Vinogradov, P Ivchenko - Polymers, 2020 - mdpi.com
The free radical copolymerization of electron-acceptor and electron-donor vinyl monomers
represents a particular case of sequence-controlled polymerization. The reactions of maleic …

Design of polymeric materials: Novel functionalized polymers for enhanced oil recovery & gas sorption applications

AJ Scott - 2019 - uwspace.uwaterloo.ca
As material requirements for particular applications become more specific and strict, using a
targeted approach to design polymeric materials becomes a necessity. Following a general …