Materials Literature
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We describe an alternative method for performing isothermal-isobaric Monte Carlo simulations of crystalline solids. This method uses thermodynamics to estimate appropriate scaling of coordinates relative to their nominal lattice sites in order to increase the probability of acceptance of volume changes. We test this c…
The addition of dinuclear {Mo(2)} units to a dynamic library containing molybdates results in the spontaneous self-assembly of a giant spherical metal-oxide species of the type {(Mo)Mo(5)}(12){Mo(2)}(30) while the required pentagonal {(Mo)Mo(5)} building blocks are "immediately" formed.
Ir-catalyzed (20 °C) or thermal (70 °C) dehydrocoupling of the linear diborazane MeNH(2)-BH(2)-NHMe-BH(3) led to the formation of poly- or oligoaminoboranes [MeNH-BH(2)](x) (x = 3 to >1000) via an initial redistribution process that forms MeNH(2)·BH(3) and also transient MeNH═BH(2), which exists in the predominantly m…
Abstract As biodiesel production from triglyceride transesterification increases, a surplus amount of by‐product glycerol is produced. The glycerol production per year in Europe has tripled within the last 10 years to 800–900 kt per year. This motivates the development of new processes for the conversion of glycerol i…
Materials with very high hydrogen density have attracted considerable interest due to a range of motivations, including the search for chemically precompressed metallic hydrogen and hydrogen storage applications. Using high-pressure synchrotron X-ray diffraction technique and theoretical calculations, we have discover…
Magnetic graphene nanocomposites (MGNCs) with surface-adhered magnetic nanoparticles (NPs) are synthesized by a facile thermal-decomposition method. Two different sized graphenes (Gra-10 and Gra-40) are used. The stacking of a few layers of NPs is revealed by the AFM observation in the nanocomposites, especially with…
The switching of second-order nonlinear optical (NLO) properties for a tetrathiafulvalene (TTF) derivative across the six stable states has been studied by using the density functional theory (DFT) calculations. The redox-active TTF unit and a photoisomerized chromophore 1,2-dithienylperfluorocyclopentene (DTE) have b…
Gold nanoparticles (AuNPs) are considered useful vehicles for medical therapy and diagnosis. Despite the progress made in this field, there is need to find direct, reliable, and versatile synthetic procedures for their preparation as well as new multifunctional coating agents. In this sense, we have explored the use o…
The thermal conductivity of ideal short-period superlattices is computed using harmonic and anharmonic force constants derived from density-functional perturbation theory and by solving the Boltzmann transport equation in the single-mode relaxation time approximation, using silicon-germanium as a paradigmatic case. We…
Nanocomposites of starch, poly vinyl alcohol (PVOH), and sodium montmorillonite (Na(+)MMT) were produced by solution mixing and cast into films. Tensile strength (TS) and elongation at the break (E%) of the films ranged from 11.60 to 22.35 MPa and 28.93-211.40%, respectively, while water vapor permeability (WVP) range…
The phase transition behavior of the liquid crystal dimer α,ω-bis(4,4'-cyanobiphenyl)nonane (CBC9CB), which has been reported to exhibit a nematic-nematic phase transition, has been investigated by means of high-resolution adiabatic scanning calorimetry. This nematic-nematic phase transition is weakly first-order with…
A multichannel thin-film sensor is implemented from a set of microstrip-coupled split-ring resonators (SRRs) with different dimensions. Each SRR exhibits a unique high-Q resonance that is sensitive to the presence of a sample in a particular area. Hence, this SRR-based sensor can function (i) to detect different sampl…
We describe a general strategy to fabricate a new type of nanoporous core/shell structured bimetallic nanocomposites with controllable metal components. Nanoporous copper (NPC) obtained by dealloying Cu/Al alloy is used as both reducing agent and three-dimensional substrate. Electron microscope and X-ray diffraction c…
The dewetting dynamics of an ultrathin film is studied in the presence of evaporation - or reaction - of adatoms on the substrate. KMC simulations are in good agreement with an analytical model with diffusion, rim facetting, and substrate sublimation. As sublimation is increased, we find a transition from the usual de…
Time-dependent nonequilibrium Green's functions are used to study electron transport properties in a device consisting of two linear chain leads and a time-dependent interleads coupling that is switched on non-adiabatically. We derive a numerically exact expression for the particle current and examine its characterist…
Chitosan (Ch) is a nontoxic and biocompatible polysaccharide extensively used in biomedical applications. Ch, as a polycation, can be combined with anionic polymers by layer-by-layer (LbL) self-assembly, giving rise to multilayered complexed architectures. These structures can be used in tissue engineering strategies,…
Experiments performed in the last years demonstrated slow relaxations and aging in the conductance of a large variety of materials. Here, we present experimental and theoretical results for conductance relaxation and aging for the case-study example of porous silicon. The relaxations are experimentally observed even a…
A new synthetic scheme allowing structural modifications to temperature-sensitive and water-soluble D-penicillamine-passivated Mn(2+)-doped (CdSSe)ZnS (core)shell nanocrystals (MnQDs) was reported using air-stable chemicals. The temperature-dependent optical properties of the nanocrystals were tuned by changing their…
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…