Materials Literature
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The solubility of ibuprofen, a nonsteroidal anti-inflammatory drug (NSAID), is enhanced by synthesizing ibuprofen ester with a water-soluble polymer, poly(ethylene glycol) (PEG), and the product obtained functions as a nonionic surfactant (IBF-PEG800, IP800). The morphology and aggregation behavior of IP800 micelles a…
We present a confocal microscopy study of the quasi-two-dimensional crystallization of a binary mixture of spherical colloids coated with long DNA strands. Our experiments show that in the crystalline phase the two colloidal species are completely demixed. Analysis of the lattice spacings in the two types of colloidal…
We investigate the stable crystalline configurations of a nematic liquid crystal made of soft parallel ellipsoidal particles interacting via a repulsive, anisotropic Gaussian potential. For this purpose, we use genetic algorithms (GA) in order to predict all relevant and possible solid phase candidates into which this…
Using density functional theory in combination with the ab initio atomistic thermodynamics approach, we studied the structure and stability of $\text{Re}(10\overline{1}0)$ surfaces in contact with an oxygen atmosphere. The calculations indicate that without adsorption of oxygen, the surface is unreconstructed, but ads…
Effect of Ti addition on the morphology and size of primary M7C3 type carbide in hypereutectic high chromium cast iron was investigated. The results indicated that the carbide is refined gradually, and its morphology becomes more equiaxed as titanium addition increases, but rather slowly when Ti addition exceeds 0·95.…
Poren als Reaktionsräume: 1,3-Dipolare Huisgen-Cycloadditionen von 2-(Azidomethyl)triphenylen und Alkinen (siehe Schema) in einem porösen Koordinationsgerüst laufen als Einkristall-Einkristall-Umwandlungen ab. π-Stapel und Nanoporen im Gerüst richten die Reaktionspartner so aus, dass das 1,4-substituierte Isomer des 1…
We report muon spin spectroscopy data $(\ensuremath{\mu}\text{SR})$ obtained under hydrostatic pressure on a large single crystal of the itinerant helimagnet MnSi and recorded down to 0.235 K and up to 15.1 kbar. Up to the critical pressure ${p}_{c}=14.9(2)\text{ }\text{kbar}$, where the magnetic order is suppressed,…
This paper describes an experimental study concerning the feasibility of using orange oil obtained from orange peel. The combustion, performance, and emission characteristics of a direct-injection (DI) diesel engine were studied using orange oil and diethyl ether (DEE). DEE was inducted as an ignition improver through…
Abstract Nanocolloids of the intermetallic β‐CoAl phase were prepared by a soft organometallic route. They were fully characterized by (HR)TEM, EDX, WAXS, XAS and SQUID magnetometry. Their exposure to air led to an increased saturation magnetization in agreement with Co/Al segregation and the formation of Co/Al2O3 nan…
Nonlinear ionic screening theory for heterogeneously charged spheres is developed in terms of a mode decomposition of the surface charge. A far-field analysis of the resulting electrostatic potential leads to a natural generalization of charge renormalization from purely monopolar to dipolar, quadrupolar, etc, includi…
This paper describes and illustrates a way to construct multidimensional representations of reactive potential energy surfaces (PESs) by a multiconfiguration Shepard interpolation (MCSI) method based only on gradient information, that is, without using any Hessian information from electronic structure calculations. MC…
S-adenosyl-L-homocysteine hydrolase (SAHH; EC 3.3.1.1) catalyzes the reversible hydrolysis of S-adenosyl-L-homocysteine to adenosine and L-homocysteine. For crystallographic investigations, mouse SAHH (MmSAHH) was overexpressed in bacterial cells and crystallized using the hanging-drop vapour-diffusion method in the p…
We report a first-principles study of the hexagonal NiSi phase with the $\text{B}{8}_{1}$ strukturbericht designation. This structure, reported by F\"oll [Philos. Mag. A 45, 31 (1982)], d'Heurle [J. Appl. Phys. 55, 4208 (1984)], and Dai [Appl. Phys. Lett. 75, 2214 (1999)], is actually only observed during annealing of…
We study the phase behaviour of symmetric binary mixtures of hard core Yukawa (HCY) particles via thermodynamic perturbation theory (TPT). We show that all the topologies of phase diagram reported for the symmetric binary mixtures are correctly reproduced within the TPT approach. In a second step we use the capability…
$^{235}\text{U}$ nuclear spin-lattice $({T}_{1}^{\ensuremath{-}1})$ and spin-spin $({T}_{2}^{\ensuremath{-}1})$ relaxation rates in the itinerant antiferromagnet ${\text{USb}}_{2}$ are reported as a function of temperature in zero field. The heating effect from the intense rf pulses that are necessary for the $^{235}\…
We have developed appropriate and excellent catalysts for direct DME synthesis. The catalysts, Cu-Zn/Al2O3 catalysts prepared by the sol-gel method, produce DME with high DME activity and high DME selectivity under milder reaction temperature and pressure compared with the usual direct DME synthesis catalysts (mixed c…
An analytic gradient expression is formulated and implemented for the second-order Møller-Plesset perturbation theory (MP2) based on the generalized hybrid orbital QM/MM method. The method enables us to obtain an accurate geometry at a reasonable computational cost. The performance of the method is assessed for variou…
Abstract Homoleptic MOF structures of the formulas 2 ∞[Ln(Tz*)3] and 3 ∞[Ln(Tz*)3], (Tz*)– = 1,2,3-triazolate anion, C2H2N3 –, Ln = Gd-Lu, were obtained by the reaction of the lanthanide metals with the aromatic heterocyclic amine 1H-1,2,3-triazole. The isotypic series of compounds are real polymorphs as they have ide…
Correlative studies of three oxalato-bridged polymers, obtained under hydrothermal conditions for the two isostructural compounds {Rb(HC2O4)(H2C2O4)(H2O)2}∞1, 1, {H3O(HC2O4)(H2C2O4).2H2O}∞1, 2, and by conventional synthetic method for {Rb(HC2O4)}∞3, 3, allowed the identification of H-bond patterns and structural dimen…
Computer simulations of first-order phase transitions using 'standard' toroidal boundary conditions are generally hampered by exponential slowing down. This is partly due to interface formation, and partly due to shape transitions. The latter occur when droplets become large such that they self-interact through the pe…