Materials Literature
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To integrate graphene in functional devices, it is essential to understand interfacial adhesion between graphene and surrounding materials for mechanical support and encapsulation. In complement with recent efforts aiming to measure the adhesion energy experimentally, we present a theoretical model to predict how the…
We use first-principles density-functional theory to investigate the softening of polar phonon modes in rutile TiO${}_{2}$ under tensile (110)-oriented strain. We show that the system becomes unstable against a ferroelectric distortion with polarization along (110) for experimentally accessible strain values. The resu…
Results of Small-Angle Scattering study of diamonds with various types of point and extended defects and different degrees of annealing are presented. It is shown that thermal annealing and/or mechanical deformation cause formation of nanosized planar and threedimensional defects giving rise to Small-Angle Scattering.…
We report comprehensive high-accuracy molecular dynamics simulations using the ReaxFF forcefield to explore the structural changes that occur as Au nanowires are elongated, establishing trends as a function of both temperature and nanowire diameter. Our simulations and subsequent quantitative structural analysis revea…
The distribution of equivalent plastic strain through the thickness of several AISI 1020 steel plates formed under different conditions over a smooth cylindrical mandrel using a single-roller forward flow forming operation was studied by measuring the local micro-indentation hardness of the deformed material. The equi…
First-order perturbation theory and many-body Green function analysis are used to quantify the influence of size, surface reconstruction and surface treatment on exciton transport between small silicon quantum dots. Competing radiative processes are also considered in order to determine how exciton transport efficienc…
On the basis of detailed first-principles calculations and semiclassical Boltzmann transport, the anisotropic thermoelectric transport properties of ${\text{Bi}}_{2}{\text{Te}}_{3}$ and ${\text{Sb}}_{2}{\text{Te}}_{3}$ under strain were investigated. It was found that due to compensation effects of the strain-dependen…
The description of excited state dynamics in multichromophoric systems constitutes both a theoretical and experimental challenge in modern physical chemistry. An experimental protocol which can systematically characterize both coherent and dissipative processes at the level of the evolving quantum state of the chromop…
Mixtures of nanoparticles and polymer-like objects are encountered in many nanotechnological applications and biological systems. We study the behavior of grafted polymer layers decorated by nanoparticles that are attracted to the polymers using lattice gas based mean field theory and accompanying coarse-grained Brown…
The clinical application of cis-diamminedichloroplatinum(II) (DDP, cisplatin) for cancer therapy is limited by its nonspecific biodistribution and severe side effects. Here, we have developed EGFR-targeted heparin-DDP (EHDDP) nanoparticles for tumor-targeted delivery of DDP. This nanoparticle delivery system possesses…
Small thiol-containing amino acids such as cysteine are appealing surface ligands for transferring semiconductor quantum dots (QDs) from organic solvents to the aqueous phase. They provide a compact hydrodynamic diameter and low nonspecific binding in biological environment. However, cysteine-capped QDs generally exhi…
Abstract PHB/PBS and PHBV/PBS blends are prepared via in situ compatibilization using DCP as a free‐radical grafting initiator. A considerable reduction in PBS particle size and a significant increase in the interfacial adhesion between the PHB(V) and PBS phases are observed after the compatibilization. The elongation…
Nanoscale carbon particles have emerged as versatile precursors for a new class of highly fluorescent nanomaterials that resemble semiconductor quantum dots. The surface-passivated fluorescent carbon nanoparticles, dubbed 'carbon dots', were already demonstrated for their potential optical bioimaging applications in v…
The adsorption of human immunoglobulin G (hIgG) and bovine serum albumin (BSA) on cellulose supports were investigated. The dynamics and extent of related adsorption processes were monitored by surface plasmon resonance (SPR) and quartz crystal microbalance with dissipation monitoring (QCM-D). Amine groups were instal…
The phase behaviors of crystalline solids embedded within nanoporous matrices have been studied for decades. Classic nucleation theory conjectures that phase stability is determined by the balance between an unfavorable surface free energy and a stabilizing volume free energy. The size constraint imposed by nanometer-…
Carbon fiber clothes are a promising material for electrodes of supercapacitors owing to their unique 3-D structure, high surface area, remarkable chemical stability, and electrical conductivity. In this Article, electro-etched carbon fiber cloth is explored as an electrode for supercapacitors by coating polyaniline n…
A new series of alkaline-alkaline earth fluoride carbonates (KSrCO(3)F, RbSrCO(3)F, KCaCO(3)F, RbCaCO(3)F, CsCaCO(3)F, and Cs(3)Ba(4)(CO(3))(3)F(5)) were synthesized by spontaneous crystallization with molten fluxes. Their crystal structures, except for Cs(3)Ba(4)(CO(3))(3)F(5), exhibit the stacking of [AF](∞) (A = K,…
The risks associated with exposure to engineered nanomaterials (ENM) will be determined in part by the processes that control their environmental fate and transformation. These processes act not only on ENM that might be released directly into the environment, but more importantly also on ENM in consumer products and…
A simple and scalable method has been developed to fabricate nanostructured MnO2-carbon nanotube (CNT)-sponge hybrid electrodes. A novel supercapacitor, henceforth referred to as "sponge supercapacitor", has been fabricated using these hybrid electrodes with remarkable performance. A specific capacitance of 1,230 F/g…
A two-dimensional crystal of molybdenum disulfide (MoS2) monolayer is a photoluminescent direct gap semiconductor in striking contrast to its bulk counterpart. Exfoliation of bulk MoS2 via Li intercalation is an attractive route to large-scale synthesis of monolayer crystals. However, this method results in loss of pr…