Computing thermomechanical properties of dry homopolymers used as raw materials for formulation of biomedical hydrogels.
Different static properties have been calculated with COMPASS force field for polyacrylamide, poly(2-hydroxyethylacrylate) (HEA), poly(2-hydroxyethylmethacrylate) (HEMA), poly(glycidylmethacrylate) (GMA), polyethylene glycol (PEG), and poly(2,2,2-trifluoroethylmethacrylate) (TFEM). For each polymers, the calculated values were averaged on five equilibrated configurations of amorphous cell composed of one atactic chain containing 100 repeat units. The ranking obtained from the densities calculated at 300 K is TFEM > HEA ≈ xpolycrylamide > HEMA ≈ GMA > PEG. Concerning the glass transition temperature we have obtained polyacrylamide > HEMA ≈ GMA ≈ HEA > PEG, and polyacrylamide > HEMA ≈ HEA > GMA ≈ PEG > TFEM for the bulk modulus. The calculated results, when available, have been compared with experimental data coming from literature.
ISMANS, Avenue Frédéric Auguste Bartholdi, 72000, Le Mans Cedex, France.|Institut des Molécules et Matériaux du Mans - département Polymères, LUNAM Université, UMR Université du Maine - CNRS n° 6283, Colloïdes et Interfaces, Avenue Olivier Messiaen, 72085, Le Mans Cedex, France.
Pavlo
P
Demianenko
ISMANS, Avenue Frédéric Auguste Bartholdi, 72000, Le Mans Cedex, France. minisini@ismans.fr.
Benoît
B
Minisini
ISMANS, Avenue Frédéric Auguste Bartholdi, 72000, Le Mans Cedex, France.
Gabriel
G
Ortelli
ISMANS, Avenue Frédéric Auguste Bartholdi, 72000, Le Mans Cedex, France.
Mouad
M
Lamrani
Institut des Molécules et Matériaux du Mans - département Polymères, LUNAM Université, UMR Université du Maine - CNRS n° 6283, Colloïdes et Interfaces, Avenue Olivier Messiaen, 72085, Le Mans Cedex, France.
Fabienne
F
Poncin-Epaillard
D000180:Acrylic Resins / Q000737:chemistry; D000465:Algorithms; D001672:Biocompatible Materials / Q000737:chemistry*; D003198:Computer Simulation; D020100:Hydrogels / Q000737:chemistry*; D055595:Mechanical Phenomena; D008689:Methacrylates / Q000737:chemistry; D008768:Methylmethacrylates / Q000737:chemistry; D008956:Models, Chemical; D011092:Polyethylene Glycols / Q000737:chemistry; D011108:Polymers / Q000737:chemistry*; D011109:Polymethacrylic Acids / Q000737:chemistry; D012995:Solubility; D013696:Temperature; D013816:Thermodynamics; D000099166:Polyacrylamides
D000180:Acrylic Resins; D001672:Biocompatible Materials; D020100:Hydrogels; D008689:Methacrylates; D008768:Methylmethacrylates; D011092:Polyethylene Glycols; D011108:Polymers; D011109:Polymethacrylic Acids; D000099166:Polyacrylamides; C042535:polyglycidyl methacrylate; C045669:2,2,2-trifluoroethyl methacrylate; C005044:hydroxyethyl methacrylate
Dynamics simulation; Polymer-thermomechanical; Properties-molecular