Search results for " Surface"
showing 10 items of 2838 documents
The transition state and cognate concepts
2019
Abstract This review aims firstly to clarify the meanings of key terms and concepts associated with the idea of the transition state, as developed by theoreticians and applied by experimentalist, and secondly to provide an update to the meaning and significance of the transition state in an era when computational simulation, in which complexity is being increasingly incorporated, is commonly employed as a means by which to bridge the realms of theory and experiment. The relationship between the transition state and the potential-energy surface for an elementary reaction is explored, with discussion of the following terms: saddle point, minimum-energy reaction path, reaction coordinate, acti…
The 3D structure of fabric and its relationship to liquid and vapor transport
2004
Polymeric carrier fabrics are commonly used in many industrial processes including manufacture of paper and board. Apart from acting as a carrier for the compressible porous material during the manufacturing process, the synthetic woven fabrics comprising mainly of poly ethylene terypthalate (PET) yarns, impart valuable product attributes, i.e. softness, bulk, absorbency, etc. in consumer products. The three-dimensional structure of the fabrics plays a critical role in deciding the manufacturing and energy efficiency as well as product end-use properties. X-ray micro computed tomography (X-CT) provides a non-intrusive technique to visualize and analyze the three-dimensional structure of por…
Properties of Nanosized Ferrite Powders and Sintered Materials Prepared by the Co-Precipitation Technology, Combined with the Spray-Drying Method
2016
Cobalt and nickel ferrites powders are synthesized by the co-precipitation technology, combined with the spray-drying method. The crystallite size, specific surface area (SSA), magnetic properties of synthesized products are investigated. All the synthesized ferrites are nanocrystalline single phase materials with crystallite size of 5-6 nm, the SSA of 80-85 m2/g and the calculated particle size of 13-15 nm. After spray-drying granules of the size up to 10 μm are obtained. After thermal treatment at 550 and 950 °C SSA decreases to 40-50 m2/g and 20-22 m2/g, respectively. The saturation magnetization at these temperatures increase from 17 to 40 emu/g for NiFe2O4 and from 51 to 77 emu/g for C…
3D modeling of growth ridge and edge facet formation in 〈100〉 floating zone silicon crystal growth process
2019
Abstract A 3D quasi-stationary model for crystal ridge formation in FZ crystal growth systems for silicon is presented. Heat transfer equations for the melt and crystal are solved, and an anisotropic crystal growth model together with a free surface shape solver is used to model the facet growth and ridge formation. The simulation results for 4″ and 5″ crystals are presented and compared to experimental ridge shape data.
Negative differential resistance and threshold-switching in conical nanopores with KF solutions
2021
Negative differential resistance (NDR) phenomena are under-explored in nanostructures operating in the liquid state. We characterize experimentally the NDR and threshold switching phenomena observed when conical nanopores are immersed in two identical KF solutions at low concentration. Sharp current drops in the nA range are obtained for applied voltages exceeding thresholds close to 1 V and a wide frequency window, which suggests that the threshold switching can be used to amplify small electrical perturbations because a small change in voltage typically results in a large change in current. While we have not given a detailed physical mechanism here, a phenomenological model is also includ…
Synthesis of Eu<sup>2+</sup> and Dy<sup>3+</sup> Doped Strontium Aluminates and their Properties
2016
Strontium aluminate phosphors were synthesized by the solution combustion method using citric acid, urea or glycine as reducing agent and europium and dysprosium as dopants. The content of both dopants was in the range of 1 – 2 mol%. Dependence of phase composition, crystallite size and specific surface area on calcinations temperature, used reducing agents and dopants were determined. Luminescent properties of the calcinated at 1300 °C powders contained SrAl2O4 (90 %) and Sr4Al24O25 (10%) phases with crystallite size of 80 nm were determined.
Theoretical investigation of the potential energy surface of the van der Waals complex CH4-N-2
2009
International audience; The interaction potential energy surface of the van der Waals CH4-N-2 complex has been calculated for a broad range of intermolecular separations and configurations in the approximation of rigid interacting molecules at the CCSD(T) and MP2 levels of theory using the correlation consistent aug-cc-pVTZ basis set. The BSSE correction was taken into account for all the calculations. The most stable configurations of the complex were found. Binding energies were calculated in the CBS limit with accounting for the molecular deformations. The harmonic and anharmonic fundamental vibrational frequencies and rotational constants for the ground and first excited vibrational sta…
Full-dimensional control of the radiationless decay in pyrazine using the dynamic Stark effect
2014
We present a full quantum-mechanical study of the laser control of the radiationless decay between the B3u(nπ(*)) and B2u(ππ(*)) states of pyrazine using the dynamic Stark effect. In contrast to our previous study [Sala et al., J. Chem. Phys. 140, 194309 (2014)], where a four-dimensional model was used, all the 24 degrees of freedom are now included in order to test the robustness of the strategy of control. Using a vibronic coupling Hamiltonian model in a diabatic representation, the multi-layer version of the multi-configuration time-dependent Hartree method is exploited to propagate the corresponding wave packets. We still observe a trapping of the wavepacket on the B2u(ππ(*)) potential …
Germanium Dicarbide: Evidence for a T-Shaped Ground State Structure
2017
The equilibrium structure of germanium dicarbide GeC2 has been an open question since the late 1950s. Although most high-level quantum calculations predict an L-shaped geometry, a T-shaped or even a linear geometry cannot be ruled out because of the very flat potential energy surface. By recording the rotational spectrum of this dicarbide using sensitive microwave and millimeter techniques, we unambiguously establish that GeC2 adopts a vibrationally averaged T-shaped structure in its ground state. From analysis of 14 isotopologues, a precise r0 structure has been derived, yielding a Ge–C bond length of 1.952(1) A and an apex angle of 38.7(2)°.
High excitations in coupled-cluster series: vibrational energy levels of ammonia
2004
The ammonia molecule containing large amplitude inversion motion is a revealing system in examining high-order correlation effects on potential energy surfaces. Correlation contributions to the equilibrium and saddle point geometries, inversion barrier height and vibrational energy levels, including inversion splittings, have been investigated. A six-dimensional Taylor-type series expansion of the Born–Oppenheimer potential energy surface, which is scaled to different levels of theory, is used to determine vibrational energy levels and inversion splittings variationally. The electronic energies are calculated by coupled-cluster methods, combining explicitly correlated R12 theory (which incl…