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Binary Intermolecular Potential and Scattering Curves of PAMAM‐EDA Dendrimers
Author(s) -
Freire Juan J.,
Rubio Ana M.
Publication year - 2018
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/mats.201800004
Subject(s) - intermolecular force , dendrimer , chemistry , scattering , protonation , neutron scattering , molecule , chemical physics , monte carlo method , interaction energy , thermodynamics , potential energy , molecular physics , computational chemistry , physics , polymer chemistry , atomic physics , ion , organic chemistry , quantum mechanics , statistics , mathematics
Monte Carlo simulations are performed to study polyamidoamine dendrimers with an ethylenediamine core in water under different pH conditions (neutral or protonated molecules) using a coarse‐grained bead model with an implicit solvent. The intermolecular binary interaction energy between sampled pairs is calculated by considering hard‐spheres or Lennard‐Jones interactions between the coarse‐grained beads, together with a screened Coulomb potential to describe electrostatic interactions in the protonated case. This permits the calculation of an averaged global intermolecular potential, together with structure and scattering functions which are compared with experimental neutron scattering data. The bead model parameters are optimized to reproduce the experimental scattering curves. It is concluded that the energy interaction curves have a very shallow potential well, even in the case of neutral chains. Interaction between protonated molecules is mainly determined by their mutual repulsion that can be described through the Debye–Hückel screened length.