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This Special Issue of Nanomaterials collects a series of original research articles providing new insight into the application of computational quantum physics and chemistry in research on nanomaterials. It illustrates the extension and diversity of the field and indicates some future directions. It provides the reader with an overall view of the latest prospects in this fast evolving and cross-disciplinary field
BTF --- TATB --- CL-20 --- cocrystal --- energetic materials --- shock sensitivity --- large-scale ab initio molecular dynamics simulations --- AlN --- low-dimensional material --- atomic cluster --- electronic structure --- HSE06 hybrid functional --- CsPbBr3 --- CsPb2Br5 --- solvent polarity --- CTAB --- phase transition --- high-entropy alloys --- generalized stacking fault energy --- first-principles --- interfacial energy --- surface energy --- nanoparticles --- gold --- ab initio --- molecular mechanics --- fcc Ni --- tilt Σ5(210) grain boundary --- vacancy --- Si and Al impurity --- grain boundary energy --- segregation energy --- defects binding energies --- magnetism --- ferroelectricity --- SnTe --- nanoribbon --- nanoflakes --- critical size --- density-functional theory --- thermodynamics --- silver --- decahedron --- excess energy --- ab initio calculations --- dye-sensitized solar cells --- azobenzene --- density functional theory --- topological insulators --- magnetic doping --- defects --- environment and health --- first-principles physics --- DFT --- hazardous gas --- n/a
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This Special Issue focuses on the current state-of-the-art of “Polymer Clay Nano-Composites” for biomedical, anticorrosion, antibacterial, and other applications. Clay–polymer composite nanomaterials represent an emerging area of research. Loading polymers with clay particles essentially enhances the composite strength features. Of particular interest are different nano-assembly methods, such as silane mono and multilayers, polyelectrolyte layer-by-layer assembly, and others. An important development was reached for tubular and fibrous clay nanoparticles, such as halloysite, sepiolite, and imogolite. Polymer clay nanoparticles can be prepared as sheets with 1-nm thickness and width of a few hundred nm (e.g., kaolin and montmorillonite). Fibrous clays significantly reinforce the nano-composites in the assembly with biopolymers and other green polymers, leading to functional hybrid bio nano-composites. The scope of this Special Issue comprehensively includes the synthesis and characterization of polymer clay nano-composites used for several applications, including nano-clay polymer composites and hybrid nano-assemblies.
graphene oxide --- n/a --- polysaccharide --- water resistance --- nanocomposites --- layered silicate --- polyimide --- intercalation --- barrier --- composite --- indentation recovery --- ionic network --- organically modified clays --- nanotechnology --- 2-polybutadiene --- doxorubicin --- sericite --- adsorption --- morphology --- phenyltrimethylammonium chloride --- supercritical CO2 --- blowing agent --- halloysite nanotubes --- mechanical properties --- glycerol --- ammonium persulfate --- TGA --- 1 --- interfacial interactions --- carbon fibers --- nanocomposite materials --- silica sol --- N?-methylenebisacrylamide --- intercalation stability --- polymer composites --- clay–polymer nanocomposites --- in-situ intercalation --- attapulgite/polypyrrole nanocomposite --- fish gelatin --- polyacrylic acid --- fuzzy optimization --- AFM --- variable cost --- organic montmorillonite --- positron annihilation --- whey protein isolate --- interface --- CTAB --- N --- hyaluronic acid --- swelling capacity --- water shutoff --- montmorillonite --- sol–gel transition --- in situ polymerization --- hexadecyltrimethylammonium bromide --- clay-amine interaction mechanisms --- gelation kinetics --- FTIR --- surface grafting --- Pareto set --- la uptake and release --- polyamines --- polystyrene foam --- CD44 receptor targeted --- tribological property --- polyethylene oxide --- structure effects --- catalytic composite --- polystyrene --- nanoclay --- thermal stability --- sacrificial bond --- Pd catalysis --- radical polymerization --- dental resins --- reinforcing --- montmorillonite clays --- coatings --- atrazine --- cellulose nanofibrils --- soap-free emulsion polymerization --- LAP --- doubly functionalized montmorillonite --- dispersion --- organo-clays --- clay-polymer nanocomposites --- sol-gel transition
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