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 …

On the use of quantum chemistry for the determination of propagation, copolymerization, and secondary reaction kinetics in free radical polymerization

E Mavroudakis, D Cuccato, D Moscatelli - Polymers, 2015 - mdpi.com
Throughout the last 25 years, computational chemistry based on quantum mechanics has
been applied to the investigation of reaction kinetics in free radical polymerization (FRP) …

Polymerization kinetics of poly (2-hydroxyethyl methacrylate) hydrogels and nanocomposite materials

DS Achilias, PI Siafaka - Processes, 2017 - mdpi.com
Hydrogels based on poly (2-hydroxyethyl methacrylate)(PHEMA) are a very important class
of biomaterials with several applications mainly in tissue engineering and contacts lenses …

Precise control of thermal deprotection behavior and dismantlable adhesion property of the acrylate copolymers containing BOC-protected hydroxy group

T Sakamoto, Y Suzuki, A Matsumoto - Polymer, 2022 - Elsevier
The acrylate copolymers consisting of 4-hydroxybutyl acrylate (HBA), 2-(tert-butoxy-
carbonyloxy) ethyl acrylate (BHEA) or 4-(tert-butoxycarbonyloxy) butyl acrylate (BHBA), and …

Design of a High-Performance Dismantlable Adhesion System Using Pressure-Sensitive Adhesive Copolymers of 2-Hydroxyethyl Acrylate Protected with tert …

M Iseki, Y Suzuki, H Tachi, A Matsumoto - ACS omega, 2018 - ACS Publications
A dismantlable adhesion system satisfies both a strong bonding strength during use and a
quick debonding process on demand in response to an external stimulus as a trigger for …

Theoretical investigation of thiol-ene click reactions: A DFT perspective

V Fındık, I Degirmenci, Ş Çatak, V Aviyente - European Polymer Journal, 2019 - Elsevier
In this study, a detailed quantum chemical investigation of the contribution of phenyl thiol
derivatives in thiol-ene reaction mechanism has been carried out for the first time. DFT …

Solvent effects on radical copolymerization kinetics of 2-hydroxyethyl methacrylate and butyl methacrylate

LA Idowu, RA Hutchinson - Polymers, 2019 - mdpi.com
2-Hydroxyethyl methacrylate (HEMA) is an important component of many acrylic resins used
in coatings formulations, as the functionality ensures that the chains participate in the cross …

Microwave irradiation versus conventional heating assisted free-radical copolymerization in solution

BT Pérez-Martínez, MA Aboudzadeh… - Chemical Engineering …, 2020 - Elsevier
Microwave (MW) irradiation has arisen as a more sustainable alternative to conventional
heating (CH) for chemical reactions because it provides non-contact, volumetric equal and …

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 …

Propagation rate coefficients of 2-(dimethylamino) ethyl methacrylate radical polymerization in bulk, alcohols and alcohol/water solutions determined by PLP-SEC

OJ Ajogbeje, I Lacík, RA Hutchinson - Polymer Chemistry, 2024 - pubs.rsc.org
The pulsed laser polymerization–size exclusion chromatography (PLP-SEC) technique is
used to investigate the radical polymerization propagation kinetics of 2-(dimethylamino) …