Materials Literature
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Multicanonical (MUCA) sampling is a powerful approach for simulating large domains of thermodynamic macrostate space that relies on mapping out either the density of states or a free energy of the system as a function of a suitable "order parameter." The purpose of this study is to extend and apply to more complex sys…
A diffusion-barrier model described the early evolution of size-dependent photoluminescence emission from CdSe quantum dots formed by organometallic synthesis. Emission peak widths, emission redshift rates, and nanocrystal growth rates all decreased to a minimum at a reaction completion time. Growth after the completi…
Fluorocarbon films have low surface energy and can be used as antistiction coating for microelectromechanical systems. By using the passivation process in a deep reactive ion etcher, the fluorocarbon films can be deposited and integrated with other processes in the clean room. The properties such as wettability, surfa…
Third-harmonic generation (THG) spectroscopy was performed for oligo(1,4-phenyleneethynylene)s (OPEs) with terminal donor-acceptor (DA) substitution and compared to the results of merely donor substituted OPEs and regular OPE chains with 2,5-dipropoxy benzene rings. Both, extension of the conjugation and push-pull eff…
We propose a photonic switch employing a liquid-crystalline material. The material exhibits a change in the sign of the dielectric anisotropy switching from a positive to a negative value at a certain crossover frequency. By application of an electric field this phenomenon can be used to alter the orientation of the s…
Abstract Summary: Exfoliated and intercalated polyethylene/montmorillonite (PE/MMT) nanocomposites with high MMT content were prepared by in situ polymerization. The isothermal crystallization kinetics of the nanocomposites were analyzed with Lauritzen–Hoffman regime theory. Regime III crystallization, which is diffic…
The initial stage of crystallization of amorphous silicon in Al∕Si and Si∕Al bilayers was investigated by x-ray diffraction analysis and Auger electron spectroscopy. The bilayers initially consist of amorphous silicon and crystalline aluminum, produced by sputter deposition. The microstructural and compositional chang…
The stability of silica octamers, Si(8) observed in tetramethylammonium (TMA) solutions by Kinrade et al. is investigated in connection with the TMA concentration by performing equilibrium molecular dynamics simulations of Si(8)-TMA-water mixture at two concentrations. At the experimental concentration at which the si…
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A mixing elbow was, for the first time, characterized on the pilot plant scale using the Fourth Bourne Reaction to obtain a correlation for mixing time using the approach of Johnson and Prud'homme and Mahajan and Kirwan. The elbow was applied for a semicontinuous mixing sensitive crystallization of an API (Active Phar…
Abstract Summary: We explored the diffusion mechanisms in a series of liquid/glassy polymer interphases. The diffusion experiments were performed in a unique way: the temperature range studied encompassed the glass transition temperature ( T g ) of the glassy matrices. We observed that the diffusion behavior of the li…
Nickel-titanium shape memory alloys (NiTi) are potentially useful in orthopedic implants on account of their super-elastic and shape memory properties. However, the materials are prone to surface corrosion and the most common problem is out-diffusion of harmful Ni ions from the substrate into body tissues and fluids.…
The synthesis and electrochemical properties of a series of bis(thiophene) sulfides is presented. The molecules were synthesized via either thiophenethiol substitution reactions with thienyl bromides or treatment of lithiated thiophenes with bis(phenylsulfonyl) sulfide. Bis(oligothienyl) sulfides based on thiophene, 3…
Colloidal Au/Ag multilayer films were prepared by alternate assembly of Au nanoparticles with a size of 5 +/- 1.2 nm and Ag nanoparticles with a size of 10 +/- 2.4 nm by using 1,5-pentanedithiol as cross-linker. Nanoporous gold films with a ligament size of 26.7 +/- 4.6 nm were then prepared by selective dissolution o…
We performed a systematic exploration of the use of structural information derived from small angle X-ray scattering (SAXS) measurements to improve fold recognition. SAXS data provide the Fourier transform of the histogram of atomic pair distances (pair distribution function) for a given protein and hence can serve as…
A 3-parameter local hot spot model of gas-surface reactivity is employed to analyze and predict dissociative sticking coefficients for CH(4) incident on Ir(111) under varied nonequilibrium and equilibrium conditions. One Ir surface oscillator and the molecular vibrations, rotations, and translational energy directed a…
Abstract Wood‐based composites such as particleboard and medium‐density fiberboard are currently made with formaldehyde‐containing adhesives. Since the government is continuously developing and implementing very stringent regulations to eliminate formaldehyde emissions into the environment, alternative approaches must…
We have prepared an unique cluster, [Eu(H 2 O) 3 (α 2 -P 2 W 17 O 61 )(Eu 2 (H 2 O) 7 )] 4 4– , 1 , in high yield and the preparation and crystallization is highly reproducible. This compound is based on the 1:1 [Eu (α 2 -P 2 W 17 O 61 )] 2 14– cluster where Eu2 is bound in the defect of the cap region of the α 2 -P 2…
The electronic properties of a series of colossal magnetoresistance (CMR) compounds, namely LaMnO3, La(1-x)Ba(x)(MnO3 (0.2 < or = x < or = 0.55), La(0.76)Ba(0.24)Mn(0.84)Co(0.16)O3, and La(0.76)Ba(0.24)Mn(0.78)Ni(0.22)O3, have been investigated in a detailed spectroscopic study. A combination of X-ray photoelectron sp…
We show that an ethylenic coupler provides a very strong intramolecular magnetic interaction. A recently synthesized nitronyl nitroxide derivative, D-NIT2, is investigated by ab initio quantum chemical methods. The broken symmetry approach yields a coupling constant -541 K that is in good agreement with the observed v…