Materials Literature
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Abstract The calculations of the electric field gradients were performed in the different basis sets at the selected ab initio, density functional theory (DFT), and ECP levels of the theory. The most reliable QCC and η values were obtained within the DFT and with the use of B3LYP functional and middle 6‐31G* or extend…
Abstract The stability against the thermal annealing of a cocontinuous two‐phase morphology developed in polystyrene (PS)/low‐density polyethylene (LDPE) blends containing 80 wt % PS was investigated. Blends containing 1, 5, and 10 wt % of a tapered diblock poly(styrene‐block‐hydrogenated butadiene) (P(S‐ b ‐hB)) or t…
The authors describe an in-pipe micro mobile robot with a new actuator called the giant magnetostrictive alloy (GMA), which requires no power supply cables. The cableless micro mobile robots can be controlled by the magnetic fields supplied by the outer side. The mechanism of the motions is based on an inch-worm-type…
A new thioether functionalized organic-inorganic ordered mesoporous composite as a highly selective and capacious Hg2+ adsorbent was synthesized by one-step co-condensation of (1,4)-bis(triethoxysilyl)propane tetrasufide (BTESPTS, (CH3CH2O)3Si(CH2)3S-S-S-S(CH2)3Si(OCH2CH3)3) and tetraethoxysilane (TEOS), with tri-bloc…
An advanced mathematical model of a shape memory alloy (SMA) useful for designing SMA micro-devices is proposed and applied to coil spring theory to analyze the appropriate mechanical and electrical characteristics. This model can handle three phases of the SMA: the parent phase, the martensitic phase, and the R-phase…
This manuscript explores the apparent discrepancy between experimental data and theoretical calculations of the lattice resistance of bcc tantalum. We present the first results for the temperature dependence of the Peierls stress in this system and the first ab initio calculation of the zero-temperature Peierls stress…
Through the use of perturbation theory, in this work we develop a method which allows for a substantial reduction in the size of the plane-wave basis used in density-functional calculations. This method may be used for both pseudopotentials and all-electron calculations and is particularly beneficial in the latter cas…
Using a particular structure for the Lagrangian action in a one-dimensional Thirring model and performing the Dirac's procedure, we are able to obtain the algebra for chiral currents which is entirely defied on the constraint surface in the corresponding hamiltonian description of the theory.
We report on detailed investigations of the electronic and magnetic properties of ferromagnetic GaMnAs layers, which have been fabricated by low-temperature molecular-beam epitaxy. Superconducting quantum interference device measurements reveal a decrease of the Curie temperature from the surface to the GaMnAs/GaAs in…
An influence of high magnetic fields on hyperfine interaction in the rare-earth ions with non-magnetic ground state (Van Vleck ions) is theoretically investigated for the case of $Tm^{3+}$ ion in axial symmetrical crystal electric field (ethylsulphate crystal). It is shown that magnetic-field induced distortions of $4…
We report first-principles studies of electronic transport in monolayers of Tour wires functionalized with different side groups. An analysis of the scattering states and transmission eigenchannels suggests that the functionalization does not strongly affect the resonances responsible for current flow through the mono…
We have refined a one-pot synthesis of A3-corroles via "3 + 4" condensation of an aldehyde with a pyrrole followed by macrocyclization mediated by DDQ. After thorough examination of various reaction parameters (reactivity of an aldehyde, catalyst, solvent, concentration, time etc.) we have elaborated three different s…
We report the first calculations carried out with a periodic boundary condition code capable of examining hybrid density-functional theory (DFT) for f-element solids. We apply it to the electronic structure of the traditional Mott insulator UO2, and find that it correctly yields an antiferromagnetic insulator as oppos…
This paper describes how a large number of products are scheduled to run in parallel on a pool of wire-bond machines to meet weekly demand. We seek to maximize demand fulfillment subject to system constraints. The schedule is generated by a simulation engine and used to control the machines at execution time and also…
Structural optimization for heteronuclear clusters consisting of one alkali-metal ion and of up to 79 neutral rare gas atoms has been carried out. The basin-hopping Monte Carlo minimization method of Wales and Doye is used. Rare gas atoms interact with the Lennard-Jones potential, whereas the interaction between a neu…
Alkaline earth oxides are leading candidates as NO x ( x = 1, 2) sorbents; however, the understanding of adsorption and reaction of NO x on these surfaces is currently limited. In this paper, Mg(001) terrace cluster models and density functional theory (DFT) are used to characterize the adsorption properties of neutra…
The reactivity of NO x -adsorbing material, MnO x −CeO 2, toward H 2 has been studied in the presence of impregnated Pd catalysts by the use of micropulse reactions, in situ DRIFT spectroscopy, and chemisorption experiments. It was found that NO x adsorbed on Pd/MnO x −CeO 2 can be largely removed by micropulse H 2 in…
In the past 4 decades in Japan and Taiwan, many thermal explosions have been caused by methyl ethyl ketone peroxide (MEKPO) subjected to external heating including fire. Thermograms of commercialized MEKPO dimers were first screened by differential scanning calorimetry (DSC) to determine the heat of decomposition and…
The tritopic ligand 2poap self-assembles in the presence of Zn(NO(3))(2) and Fe(NO(3))(3) to form homoleptic [3 x 3] nonanuclear M(9) (M = Zn(II), Fe(III)) square grid structures and with Pb(ClO(4))(2) to form a dimerized linear trinuclear [Pb(3)](2) structure. Cl2poap and Cl2poapz form self-assembled homoleptic [3 x…
We report the effect of some electrolyte and nonelectrolyte additives on the crystallization of lysozyme and chymotrypsinogen A. In particular, the influence of glycerol and dimethyl sulfoxide on protein's solubility and the critical supersaturation for explosive nucleation has been studied. The two additives are foun…