Materials Literature
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Using the adaptive resolution (AdResS) molecular dynamics scheme, we present a new approach to calculate the thermodynamic properties of liquid mixtures in an open boundary simulation. As a test case, we simulate methanol-water mixtures. We show that Kirkwood-Buff integrals (KBI), which directly connect global thermod…
Recently, water absorbed in the porous silica material MCM-41-S15 has been used to demonstrate an apparent fragile to strong dynamical crossover on cooling below ∼220 K, and also to claim that the density of confined water reaches a minimum at a temperature around 200 K. Both of these behaviours are purported to arise…
Poly(L-lactic acid) (PLLA) is widely used in drug delivery and medical implants. Surface modification of PLLA with functional groups to immobilize gelatin or other extracellular matrix proteins is commonly used to improve its cellular affinity. In this work, we use the oxygen plasma to treat PLLA film followed by modi…
Recent combined experiments by small angle neutron scattering (SANS) and neutron spin echo (NSE) have demonstrated that dynamic clusters can form in concentrated lysozyme solutions when the right combination of a short-ranged attraction and a long-ranged electrostatic repulsion exists. In this paper, we investigate th…
The development of new photonic materials is a key step toward improvement of existing optical devices and for the preparation of a new generation of systems. Therefore synthesis of photonic hybrid materials with a thorough understanding and control of the microstructure-to-properties relationships is crucial. In this…
We compute the equilibrium phase diagram of two simple models for patchy particles with three and five patches in a very broad range of pressure and temperature. The phase diagram presents low-density crystal structures which compete with the fluid phase. The phase diagram of the five-patch model shows re-entrant melt…
We employ first-principles total energy and phonon calculations to address the structure and stability of Al${}_{2}$Fe and Al${}_{5}$Fe${}_{2}$. The observed structure of Al${}_{2}$Fe, which is reported as stable in the assessed Al-Fe phase diagram, is distinguished by an unusually low triclinic symmetry. The initial…
We have fabricated an oxide thermal rectifier made of La 1.98 Nd 0.02 CuO 4 and MnV 2 O 4 . By utilizing a jump of a thermal conductivity originated in the structural phase transition accompanied by the orbital ordering in MnV 2 O 4 , a rectifying coefficient of 1.14 has been achieved in the presence of a small temper…
WO3 nanorods targeted for applications in electric devices were grown from a tungsten wire heated in an oxygen atmosphere inside an environmental transmission electron microscope, which allowed the growth process to be observed to reveal the growth mechanism of the WO3 nanorods. The initial growth of the nanorods did…
In this paper we analyze molecular dynamics simulation results on supercooled water in a MCM-41 pore in order to test the mode coupling theory. A layer analysis must be performed for water in the pore in order to exclude the contribution of water bound to the strongly hydrophilic surface. Upon supercooling a range of…
Genes coding for members of the alpha/beta hydrolase fold superfamily of proteins are present in all known genomes. Although there is no common and essential function performed by these proteins shared in all living organisms, this fold has been used for a number of diverse functions. The ancestry of both enzymatic an…
In situ vascular tissue engineering has been proposed as a promising approach to fulfill the need for small-diameter blood vessel substitutes. The approach comprises the use of a cell-free instructive scaffold to guide and control cell recruitment, differentiation, and tissue formation at the locus of implantation. He…
Just add O(2): Based on the fact that an oxygen-adsorbed Pd metal surface shows higher reactivity for water dissociation than a clean Pd surface, carbon-supported Pd nanoparticles (NPs) with surface oxygen atoms were developed as a highly effective and reusable heterogeneous catalyst for selective oxidation of silanes…
We synthesize and perform structural, thermoelectric, magnetic, and ${}^{125}$Te NMR characterization measurements on chromium-doped PbTe. ${}^{125}$Te NMR and magnetic measurements show that Pb${}_{1\ensuremath{-}x}$Cr${}_{x}$Te is a solid solution up to $x$ $=$ 0.4 at.$%$ and forms an $n$-type dilute paramagnetic se…
A guided-mode resonance filter (GMRF) has been widely studied for an optical wavelength filter because of its great advantage in mass production in comparison with multilayer dielectric mirrors. However, GMRF needs a large aperture to provide high reflectivity. The integration of a cavity resonator consisting of a pai…
We discuss a phenomenon regarding water that was until recently a subject of scientific controversy, i.e. the dynamical crossover from fragile-to-strong glass-forming material, for both bulk and protein hydration water. Such a crossover is characterized by a temperature T(L) at which significant dynamical changes occu…
The ionic conductivity of a block copolymer electrolyte was measured in an in situ small-angle X-ray scattering experiment as it transitioned from an ordered lamellar structure to a disordered phase. The ionic conductivity increases discontinuously as the electrolyte transitions from order to disorder. A simple framew…
A magnetic capture-based, surface-enhanced Raman scattering (SERS) assay for DNA detection has been developed which utilizes Au-coated paramagnetic nanoparticles (Au@PMPs) as both a SERS substrate and effective bioseparation reagent for the selective removal of target DNAs from solution. Hybridization reactions contai…
The Raman spectrum of diopside has been calculated by using three purely Density Functional Theory (DFT) Hamiltonians (PBE, WCPBE, LDA), the Hartree-Fock Hamiltonian (HF) and three hybrid HF/DFT ones (B3LYP, WC1LYP, PBE0).A comparison has been done between the calculated frequencies with those measured by Raman spectr…
The ability to tune the size, shape, and composition of nanomaterials at length scales <10 nm remains a challenging task. Such capabilities are required to fully realize the application of nanotechnology for catalysis, energy storage, and biomedical technologies. Conversely, nature employs biomacromolecules such as pr…