The conformation of amine and amide-terminated poly(propylene imine) dendrimers as investigated by molecular simulation methods

Article Abstract:

The parameters that influence the conformation of poly(propylene imine) dendrimers were investigated by molecular simulations using molecular mechanics and simulated annealing methods. Dendrimers with two types of peripheral units able to communicate through hydrogen bonding-amine and amide moieties were considered in order to study the role that secondary interactions among the end groups have in the spatial organization of the dendritic branches.

Amines, Simulated annealing (Mathematics)

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Molecular dynamics simulations of intercalated poly(epsi-caprolactone)-montmorillonite clay nanocomposites

Article Abstract:

The structural arrangement and dynamical behavior of polymer chains confined between neutral solid planes is studied using molecular simulations techniques. The formation of polar as well as polar interactions between poly(epsi-caprolactone), PCL and the clay surfaces, which can significantly contribute to the polymer intercalation, is shown by calculations of the interaction energies between the various subsystems.

Science & research, Research, Observations, Chemistry, Physical and theoretical, Physical chemistry, Atomic properties

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Molecular dynamics simulations of nanocomposites based on poly(epsilon-caprolactone) grafted on montmorillonite clay

Article Abstract:

Intercalculated and exfoliated models of polymer nanocomposites based on poly(eta-caprolactone) and functionalized montmorillonite clay are studied. Intercalculates and exfoliated models are considered for probing the structural characteristics of the corresponding nanocomposites prepared by melt intercalculation and in situ polymerization, respectively.

Petroleum Refineries, Petroleum refining, Polymerization

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