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Published on: August 28, 2015
Structural characterization of poly-l-lactic acid (P(L)LA) and poly(glycolic acid)(PGA) oligomers
Tommaso Casalini1, Filippo Rossi, Marco Santoro
1Dipartimento di Chimica, Materiali e Ingegneria Chimica "Giulio Natta", Politecnico di Milano, Via Mancinelli 7, 20131 Milano, Italy; E-Mails: tommaso.casalini@mail.polimi.it (T.C.); filippo.rossi@mail.polimi.it (F.R.); marco.santoro@chem.polimi.it (M.S.).
Abstract:
Structural characterization of poly-l-lactic acid (P(L)LA) and poly(glycolic acid) (PGA) oligomers containing three units was carried out with an atomistic approach. Oligomer structures were first optimized through quantum chemical calculations, using density functional theory (DFT); rotational barriers concerning dihedral angles along the chain were then investigated. Diffusion coefficients of l-lactic acid and glycolic acid in pure water were estimated through molecular dynamic (MD) simulations. Monomer structures were obtained with quantum chemical computation in implicit water using DFT method; atomic charges were fitted with Restrained Electrostatic Potentials (RESP) formalism, starting from electrostatic potentials calculated with quantum chemistry. MD simulations were carried out in explicit water, in order to take into account solvent presence.
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