1,720,976 research outputs found
Computer–aided based technology in polymer silicate nanocomposites: a new approach for fast screening of good surfactants based on atomistic and mesoscale molecular simulations
No full textComputer simulation of polypropylene/organoclay nanocomposites: characterization of atomic scale structure and prediction of binding energy
No full textMolecular simulation techniques are used to explore and characterize the atomic scale structure, and to predict binding energies and basal spacing of polymer/clay nanocomposites based on polypropylene (PP) and maleated polypropylene (PPMA), montmorillonite (MMT), and different alkylammonium ions (quats) as surfactants. Our evidences suggest that shorter hydrocarbonic chains are more effective in producing favorable binding energies with respect to longer ones, and the substitutions of hydrogen atoms with polar groups on the quaternary ammonium salt (quat) generally results in greater interaction between quat and both polymer and clay. Under the hypothesis, that montmorillonite platelets are uniformly dispersed in a polymer matrix, the modified polypropylene yields higher interfacial strength with clay than neat polypropylene. The use of neat PP and quats with higher molecular volume offer the higher values of the basal spacing and thus, in principle, they should be more effective in the exfoliation process
How good a surfactant for polymer silicate nanocomposites can be? Answers from atomistic and mesoscale molecular simulations
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Computer simulation of polymer-organoclay nanocomposites for packaging applications: From binding energy to interlayer spacing predictions
No full textPVC/LDPE incompatible blends for industrial applications: A computational multiscale approach
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Molecular modeling of hydrogen storage in carbon nanotubes: A combined molecular dynamics/ab initio orbital study
No full textGoing Beyond Counting First Authors in Author Co-citation Analysis
Full text linkThe present study examines one of the fundamental aspects of author co-citation analysis (ACA) - the way co-citation
counts are defined. Co-citation counting provides the data on which all subsequent statistical analyses and mappings
are based, and we compare ACA results based on two different types of co-citation counting - the traditional type that
only counts the first one among a cited work's authors on the one hand and a non-traditional type that takes into
account the first 5 authors of a cited work on the other hand. Results indicate that the picture produced through this non-traditional author co-citation counting contains more coherent author groups and is therefore considerably clearer. However, this picture represents fewer specialties in the research field being studied than that produced through the traditional first-author co-citation counting when the same number of top-ranked authors is selected and analyzed. Reasons for these effects are discussed
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