Materials Literature
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Thiazolothiazole-linked porous organic polymers have been synthesized from a facile catalyst-free condensation reaction between aldehydes and dithiooxamide under solvothermal conditions. The resultant porous frameworks exhibit a highly selective uptake of CO2 over N2 under ambient conditions.
The structure of a nanospheric polyhydrido copper cluster, [Cu20(H)11{S2P(O(i)Pr)2}9], was determined by single-crystal neutron diffraction. The Cu20 cluster consists of an elongated triangular orthobicupola constructed from 18 Cu atoms that encapsulate a [Cu2H5](3-) ion with an exceptionally short Cu-Cu distance. The…
High Resolution Image Download MS PowerPoint Slide We present a numerical framework to integrate first-principles kinetic Monte Carlo (1p-kMC) based microkinetic models into the powerful computational fluid dynamics (CFD) package CatalyticFoam. This allows for the simultaneous account of a predictive-quality surface r…
Multifunctional composites which can fulfil more than one role within a system have attracted considerable interest. This work focusses on structural supercapacitors which simultaneously carry mechanical load whilst storing/delivering electrical energy. Critical mechanical properties (in-plane shear and in-plane compr…
We study the influence of shape of Janus particles on their orientation and surface activity at fluid-fluid interfaces via molecular dynamics simulations. The Janus particles are characterized by two regions with different wettability divided along their major axes. Three types of Janus particles are considered: Janus…
Polymeric nanoparticles and their applications have been studied over the long period. Polymeric nanoparticles have been shown to be promising carriers for drug delivery because of their potential in encapsulating drugs hence protecting them from excretion and metabolism. Different polymers have been used, and differe…
Abstract Das Interesse der Medizin an der Nanotechnologie hat in kurzer Zeit stark zugenommen. Die Nanotechnologie könnte Lösungen für viele Probleme bieten, die mit herkömmlichen Therapeutika einhergehen, wie etwa eine schlechte Wasserlöslichkeit (zumindest was die meisten Antitumormittel angeht), fehlende Tumorspezi…
In this work, we report a strong photoluminescence (PL) enhancement of monolayer MoS2 under different treatments. We find that by simple ambient annealing treatment in the range of 200 °C to 400 °C, the PL emission can be greatly enhanced by a factor up to two orders of magnitude. This enhancement can be attributed to…
Heteroepitaxial core-shell nanostructures have been proven advantageous in a wide variety of applications, ranging from luminescence enhancement, band gap engineering, multimodal theranostics, to catalysis. However, precisely tailoring the epitaxial growth is challenging, and a general understanding of the parameters…
Heterogeneous catalysis is commonly governed by surface active sites. Yet, areas just below the surface can also influence catalytic activity, for instance, when fragmentation products of catalytic feeds penetrate into catalysts. In particular, H absorbed below the surface is required for certain hydrogenation reactio…
Micromagnetic simulations of magnetoelastic nanostructures traditionally rely on either the Stoner-Wohlfarth model or the Landau-Lifshitz-Gilbert (LLG) model, assuming uniform strain (and/or assuming uniform magnetization). While the uniform strain assumption is reasonable when modeling magnetoelastic thin films, this…
Following an inspiration from the fine structure of natural peroxidases, such as horseradish peroxidase (HRP), an artificial peroxidase was constructed through the self-assembly of diblock copolymers and hemin, which formed a functional micelle with peroxidase-like activity. The pyridine moiety in block copolymer poly…
Well-dispersed cube-like iron oxide (α-Fe2O3) nanoparticles (NPs) supported on ordered multimodal porous carbon (OMPC) are synthesized for the first time by a facile and efficient glycine-assisted hydrothermal route. The effect of OPMC support on growth and formation mechanism of the Fe2O3 NPs is discussed. OMPC as a…
The bulk refractive index (RI) sensitivity of dispersed and immobilized silver nanoparticles of three different shapes (spheres, cubes, and plates) is investigated. We demonstrate, both experimentally and theoretically, that the influence of immobilization on the RI sensitivity is highly dependent on the shape of the…
We investigate the connection between local structure and dynamical heterogeneity in supercooled liquids. Through the study of four different models, we show that the correlation between a particle's mobility and the degree of local order in nearby regions is highly system dependent. Our results suggest that the corre…
We consider the problem of parallelizing electronic structure computations in plane-wave Density Functional Theory. Because of the limited scalability of Fourier transforms, parallelism has to be found at the eigensolver level. We show how a recently proposed algorithm based on Chebyshev polynomials can scale into the…
The nudged-elastic band (NEB) method is modified with concomitant two climbing images (C2-NEB) to find a transition state (TS) in complex energy landscapes, such as those with serpentine minimal energy path (MEP). If a single climbing image (C1-NEB) successfully finds the TS, C2-NEB finds it with higher stability and…
The longitudinal spin-Seebeck effect (LSSE) has been investigated for Pt/yttrium iron garnet (YIG) bilayer systems. The magnitude of the voltage induced by the LSSE is found to be sensitive to the Pt/YIG interface condition. We observed large LSSE voltage in a Pt/YIG system with a better crystalline interface, while t…
We present here the quantum model of a Ni solid-state electron spin qubit on a silicon surface with the use of a density functional scheme for calculation of the exchange integrals in the non-collinear spin configurations in the generalized spin Hamiltonian (GSH) with the anisotropic exchange couplings parameters link…
The spin Hall angle in Pt is evaluated in Pt/NiFe bilayers by spin torque ferromagnetic resonance (ST-FMR) measurements, and is found to increase with increasing the NiFe thickness. To extract the intrinsic spin Hall angle in Pt by estimating the total spin current injected into NiFe from Pt, the NiFe thickness depend…