Materials Literature
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The crystallization of poly( d -lactide) (PDLA) and poly( l -lactide) (PLLA) in ultrathin films (15 nm) has been followed between 125 and 160 °C using in situ atomic force microscopy. Using a forced nucleation technique, edge-on lamellae were observed, showing a curvature which is related to the polymer chirality. In…
We investigate by molecular dynamics simulations a continuous isotropic core-softened potential with attractive well in three dimensions, introduced by Franzese [J. Mol. Liq. 136, 267 (2007)], that displays liquid-liquid coexistence with a critical point and waterlike density anomaly. Besides the thermodynamic anomali…
The electronic structure calculations based upon energy density functionals are highly successful and widely used both in solid state physics and quantum chemistry. Moreover, the Hohenberg-Kohn theorems and the Kohn-Sham method provide them with a firm basis. However, several basic issues are not solved, and hamper th…
Nanoscale grains, high irreversibility field and large critical current density as a function of high-energy ball milling time in C-doped magnesium diboride, Senkowicz, B J, Mungall, R J, Zhu, Y, Jiang, J, Voyles, P M, Hellstrom, E E, Larbalestier, D C
Ubiquitous van der Waals interactions between atoms and molecules are important for many molecular and solid structures. These systems are often studied from first principles using the density functional theory (DFT). However, the commonly used DFT functionals fail to capture the essence of van der Waals effects. Most…
The understanding of dynamic failure in amorphous materials via the propagation of free boundaries like cracks and voids must go beyond elasticity theory, since plasticity intervenes in a crucial and poorly understood manner near the moving free boundary. We focus on failure via a cavitation instability in a radially…
The nucleation of carbon caps on small nickel clusters is studied using a tight binding model coupled to grand canonical Monte Carlo simulations. It takes place in a well defined carbon chemical potential range, when a critical concentration of surface carbon atoms is reached. The solubility of carbon in the outermost…
The effects of the placement of short-chain branches (SCB) on crystallization kinetics, morphology and mechanical properties of high-density polyethylene (HDPE) are examined using bimodal blends of short (S ∼40 kg/mol) and long (L ∼400 kg/mol and 550 kg/mol) polyethylenes with SCB (1-hexene comonomer) incorporated in…
MEM nuclear density analysis from neutron diffraction data measured in situ at 1015.6 degrees C has indicated the two-dimensional network of curved O2-O3-O2 oxide-ion diffusion paths on the (Pr,La)-O layer in a K2NiF4-type structured oxide-ionic and electronic mixed conductor (Pr0.9La0.1)2(Ni0.74Cu0.21Ga0.05)O4+delta.
Abstract Nanomaterials advocated for biomedical applications must exhibit well‐controlled surface properties to achieve optimum performance in complex biological or physiological fluids. Dispersed materials with extremely high specific surface areas require as extensive characterization as their macroscale biomaterial…
Recently obtained single-crystal structure of a thiolate-protected gold cluster shows that all thiolate groups form "staple" motifs on the cluster surface. To find out the driving force for such a formation, we use first-principles density functional theory simulations to model formation of "staple" motifs on an Au38…
The earliest and most extensive societal exposures to engineered nanoparticles are likely to occur in the workplace. Until toxicologic and health effects research moves forward to characterize more broadly the potential hazards of nanoparticles and to provide a scientific basis for appropriate control of nanomaterials…
Understanding the in vivo behavior of nanoparticles is critical for the translation of nanomedicine from laboratory research to clinical trials. In this work, in vivo Forster resonance energy transfer (FRET) imaging was employed to monitor the release of hydrophobic molecules from circulating poly(ethylene glycol)-pol…
A one-step homogeneous immunoassay for the detection of a prostate cancer biomarker, free-PSA (prostate specific antigen), was developed using gold nanoparticle probes coupled with dynamic light scattering (DLS) measurements. A spherical gold nanoparticle with a core diameter around 37 nm and a gold nanorod with a dim…
In electrospinning, polymer nanofibers are formed by the creation and elongation of an electrified fluid jet. The path of the jet is from a fluid surface that is often, but not necessarily constrained by an orifice, through a straight segment of a tapering cone, then through a series of successively smaller electrical…
The research on electrochemical double layer capacitors (EDLC), also known as supercapacitors or ultracapacitors, is quickly expanding because their power delivery performance fills the gap between dielectric capacitors and traditional batteries. However, many fundamental questions, such as the relations between the p…
We developed GaN photocathodes for detecting ultraviolet radiation by using Mg-doped GaN. Crack-free, 200 nm thick GaN:Mg layers were grown by metal organic chemical vapor phase epitaxy (MOVPE) on a GaN template having a structure of undoped GaN/(AlN/GaN) multilayers on Si (111) substrate. The Mg concentration was var…
Photostructurable glass-ceramics (PSGCs), although not yet widely used, are well suited to many micro-optical and micromechanical applications. Their appeal stems from the combination of the physical properties of glass-ceramics with the excellent three-dimensional shaping control that can be achieved by laser-pattern…
High Resolution Image Download MS PowerPoint Slide We report a first-principles study to investigate the switching behavior in a nitro -oligo(phenylene ethylene) molecule bridged between a silicon slab and a single wall carbon nanotube (SWCNT) mat. Our results suggest that the switching in the device may be driven by…
We investigated the influence of the atmosphere during preform collapsing (Cl2/O2, He, reducing gases as CO and H2) on the photodarkening process in ytterbium doped silica fibers. The measurements were performed for a probe wavelength of 633nm in-situ during cladding pumping at 915 nm in dependence on the Yb inversion…