Mixed-dimensional coupling in finite element models

In many finite element analysis models it would be desirable to combine reduced- or lower-dimensional element types with higher-dimensional element types in a single model. In order to achieve compatibility of displacements and stress equilibrium at the junction or interface between the differing element types, it is important in such cases to integrate into the analysis some scheme for coupling the element types. A novel and effective scheme for establishing compatibility and equilibrium at the dimensional interface is described and its merits and capabilities are demonstrated. Copyright (C) 2000 John Wiley & Sons, Ltd.

Collisions Strengths and Effective Collision Strengths for transitions within the ground state configuration of S III

We have carried out a 29-state R-matrix calculation in order to calculate collision strengths and effective collision strengths for the electron impact excitation of S III. The recently developed parallel RMATRX II suite of codes have been used, which perform the calculation in intermediate coupling. Collision strengths have been generated over an electron energy range of 0-12 Ryd, and effective collision strength data have been calculated from these at electron temperatures in the range 1000-100,000 K. Results are here presented for the fine-structure transitions between the ground-state configurations of 3s(2)3p(2) P-3(0,1,2), D-1(2), and S-1(0), and the values given resolve a discrepancy between two previous R-matrix calculations.

Effective collision strengths for election impact excitation of Cl III

Effective collision strengths for electron-impact excitation of the phosphorus-like ion Cl III are presented for all fine-structure transitions among the levels arising from the lowest 23 LS states. The collisional cross sections are computed in the multichannel close-coupling R-matrix approximation, where sophisticated configuration-interaction wave functions are used to represent the target states. The 23 LS states are formed from the basis configurations 3s²3p³, 3s3p⁴, 3s²3p²3d, and 3s²3p²4s, and correspond to 49 fine-structure levels, leading to a total possible 1176 fine-structure transitions. The effective collision strengths, obtained by averaging the electron collision strengths over a Maxwellian distribution of electron velocities, are tabulated in this paper for all 1176 transitions and for electron temperatures in the ranges T(K)=7500-25,000 and log T(K)=4.4-5.4. The former range encompasses the temperatures of particular importance for application to gaseous nebulae, while the latter range is more applicable to the study of solar and laboratory-type plasmas. © 2001 Academic Press.

Effective collision strengths for forbidden transitions among the 3s23p3 fine-structure levels of Cl III

Effective collision strengths for the 10 astrophysically important fine-structure forbidden transitions among the ⁴S^o, ²D^o and ²P^o levels in the 3s²3p³ configuration of Cl III are presented. The calculation employs the multichannel R-matrix method to compute the electron-impact excitation collision strengths in a close-coupling expansion, which incorporates the lowest 23 LS target eigenstates of Cl III. These states are formed from the 3s²3p³, 3s3p⁴, 3s²3p²3d and 3s²3p²4s configurations. The Maxwellian-averaged effective collision strengths are presented graphically for all 10 fine-structure transitions over a wide range of electron temperatures appropriate for astrophysical applications [log T(K) = 3.3 - log T(K) = 5.9]. Comparisons are made with the earlier seven-state close-coupling calculation of Butler & Zeippen, and in general excellent agreement is found in the low-temperature region where a comparison is possible [log T(K) = 3.3 - log T(K) = 4.7]. However, discrepancies of up to 30 per cent are found to occur for the forbidden transitions which involve the ⁴S^o ground state level, particularly for the lowest temperatures considered. At the higher temperatures, the present data are the only reliable results currently available.

Effective collision strengths for fine-structure forbidden transitions among the 2s22p3 levels of S x

Effective collision strengths for electron-impact excitation of the N-like ion S x are calculated in the close-coupling approximation using the multichannel R-matrix method. Specific attention is given to the 10 astrophysically important fine-structure forbidden transitions among the ⁴S^O, ²D^o and ²P^o levels in the 2s²2p³ ground configuration. The total (e^- + ion) wavefunction is expanded in terms of the 11 lowest LS eigenstates of S x, and each eigenstate is represented by extensive configuration-interaction wavefunctions. The collision strengths obtained are thermally averaged over a Maxwellian distribution of velocities, for all 10 fine-structure transitions, over the range of electron temperatures log T(K) = 4.6-6.7 (the range appropriate for astrophysical applications). The present effective collision strengths are the only results currently available for these fine-structure transition rates.

Effective collision strengths for fine-structure forbidden transitions among the 2s22p3 levels of Ne IV

Effective collision strengths for electron-impact excitation of the N-like ion NeIV are calculated in the close-coupling approximation using the multichannel R-matrix method. Specific attention is given to the 10 astrophysically important fine-structure forbidden transitions among the ⁴S^o, ²D^o and ²P^o levels in the 2s²2p³ ground-state configuration. The expansion of the total wavefunction incorporates the lowest 11 LS eigenstates of NeIV, consisting of eight n = 2 terms with configurations 2s²2p³, 2s2p⁴ and 2p⁵, together with three n = 3 states of configuration 2s²2p²3s. We present in graphical form the effective collision strengths obtained by thermally averaging the collision strengths over a Maxwellian distribution of velocities, for all 10 fine-structure transitions, over the range of electron temperatures log T(K) = 3.6 to log T(K) = 6.1 (the range appropriate for astrophysical applications). Comparisons are made with the earlier, less sophisticated close-coupling calculation of Giles, and excellent agreement is found in the limited temperature region where a comparison is possible [log T(K) = 3.7 to log 7(K) = 4.3]. At higher temperatures the present data are the only reliable results currently available.

Effective collision strengths for fine-structure forbidden transitions among the 3s 23p 3 levels of Ar IV

The multichannel R-matrix method is used to compute electron impact excitation collision strengths in Ar IV for all fine-structure transitions among the ⁴S°, ²D° and ²P° levels in the 3s ²3p ³ ground configuration. Included in the expansion of the total wavefunction are the lowest 13 LS target eigenstates of Ar iv formed from the 3s ²3p ³, 3s3p ⁴ and 3s ²3p ²3d configurations. The effective collision strengths, obtained by averaging the electron collision strengths over a Maxwellian distribution of electron velocities, are presented for all 10 fine-structure transitions over a wide range of electron temperatures of astrophysical interest (T _e = 2000-100 000 K). Comparisons are made with an earlier 7-state close-coupling calculation by Zeippen, Butler & Le Bourlot, and significant differences are found to occur for many of the forbidden transitions considered, in particular those involving the ⁴S° ground state, where discrepancies of up to a factor of 3 are found in the low-temperature region. © 1997 RAS.

Phospha-adamantanes as ligands for palladium-catalyzed cross-coupling reactions

New and robust methodologies have been designed for palladium-catalyzed crosscoupling reactions involving·a novel·class oftertiary phosphine ligand incorporating a phospha-adamantane framework. It has been realized that bulky, electron-rich phosphines, when used as ligands for palladium, allow for cross-coupling reactions involving even the less reactive aryl halide substrates with a variety of coupling partners. In an effort to design new ligands suitable for carrying out cross-coupling transformations, the secondary phosphine, 1,3,5,7-tetramethyl-2,4,8-trioxa-6phosphaadamantane was converted into a number of tertiary phosphine derivatives. The ability of these tertiary phosphaadamantanes to act as effective ligands in the palladiumcatalyzed Suzuki cross-coupling was examined. 1,3,5,7-Tetramethyl-6-phenyl-2,4,8trioxa- 6-phosphaadamantane (PA-Ph) used in combination with Pdz(dba)3permitted the reaction of an array of aryl iodides, bromides and chlorides with a variety arylboronic acids to give biaryls in good to excellent yields. Subsequently, palladium complexes of PA-Ph were prepared and isolated in high yields as air stable palladium bisphosphine complexes. Two different kinds of crystals were isolated and upon characterization revealed two complexes, Pd(PA-Ph)z.dba and Pd(PA-Ph)zOz. Preliminary screening for their catalytic activity indicated that the former is more reactive than the latter. Pd(PAPh) z.dba was applied as the catalyst for Sonogashira cross-coupling reactions of aryl iodides and bromides and in the reactions of aryl bromides and chlorides with ketones to give a-arylated ketones at mild temperatures in high yields.

Phospha-adamantane ligands and phosphorous ionic liquids for palladium-catalyzed cross-coupling reactions /

New and robust methodologies have been designed for palladiumcatalyzed cross-coupling reactions involving a library of novel tertiary phosphine ligands incorporating a phospha-adamantane framework. The secondary phosphine, l,3,5,7-tetramethyl-2,4,8-trioxa-6-phospha-adamantane was converted into a small library of tertiary phosphine derivatives and the ability of these tertiary phosphaadamantanes to act as effective ligands in the palladium-catalyzed amination reaction and p-alkyl-Suzuki cross-coupling was examined. l,3,5,7-Tetramethyl-6- phenyl-2,4,8-trioxa-6-phosphaadamantane (PA-Ph) used in combination with Pd2(dba)3 CHCI3 facilitated the reaction of an array of aryl iodides, bromides and chlorides with a variety secondary and primary amines to give tertiary and secondary amines respectively in good to excellent yields. 8-(2,4-Dimethoxyphenyl)- l,3,5,7-tetramethyl-2,4,6-trioxa-8-phospha-tricyclo[3.3.1.1*3,7*]decane used in combination with Pd(0Ac)2 permitted the reaction of an array of alkyl iodides, and bromides with a variety aryl boronic acids and alkyl 9-BBN compounds in good to excellent yields. Subsequent to this work, the use of phosphorous based ionic liquids, specifically tetradecyltrihexylphosphonium chloride (THPC), in the Heck reaction provided good to excellent yields in the coupling of aryl iodides and bromides with a variety of olefins.

Effective t-J model Hamiltonian parameters of monolayered cuprate superconductors from ab initio electronic structure calculations

The magnetic coupling constant of selected cuprate superconductor parent compounds has been determined by means of embedded cluster model and periodic calculations carried out at the same level of theory. The agreement between both approaches validates the cluster model. This model is subsequently employed in state-of-the-art configuration interaction calculations aimed to obtain accurate values of the magnetic coupling constant and hopping integral for a series of superconducting cuprates. Likewise, a systematic study of the performance of different ab initio explicitly correlated wave function methods and of several density functional approaches is presented. The accurate determination of the parameters of the t-J Hamiltonian has several consequences. First, it suggests that the appearance of high-Tc superconductivity in existing monolayered cuprates occurs with J/t in the 0.20¿0.35 regime. Second, J/t=0.20 is predicted to be the threshold for the existence of superconductivity and, third, a simple and accurate relationship between the critical temperatures at optimum doping and these parameters is found. However, this quantitative electronic structure versus Tc relationship is only found when both J and t are obtained at the most accurate level of theory.

The role of dynamical polarization of the ligand-to-metal charge transfer excitations in the ab initio determination of effective exchange parameters

The role of the bridging ligand on the effective Heisenberg coupling parameters is analyzed in detail. This analysis strongly suggests that the ligand-to-metal charge transfer excitations are responsible for a large part of the final value of the magnetic coupling constant. This permits us to suggest a variant of the difference dedicated configuration interaction (DDCI) method, presently one of the most accurate and reliable for the evaluation of magnetic effective interactions. This method treats the bridging ligand orbitals mediating the interaction at the same level than the magnetic orbitals and preserves the high quality of the DDCI results while being much less computationally demanding. The numerical accuracy of the new approach is illustrated on various systems with one or two magnetic electrons per magnetic center. The fact that accurate results can be obtained using a rather reduced configuration interaction space opens the possibility to study more complex systems with many magnetic centers and/or many electrons per center.

Atomic parity nonconservation, neutron radii, and effective field theories of nuclei

Accurately calibrated effective field theories are used to compute atomic parity nonconserving (APNC) observables. Although accurately calibrated, these effective field theories predict a large spread in the neutron skin of heavy nuclei. Whereas the neutron skin is strongly correlated to numerous physical observables, in this contribution we focus on its impact on new physics through APNC observables. The addition of an isoscalar-isovector coupling constant to the effective Lagrangian generates a wide range of values for the neutron skin of heavy nuclei without compromising the success of the model in reproducing well-constrained nuclear observables. Earlier studies have suggested that the use of isotopic ratios of APNC observables may eliminate their sensitivity to atomic structure. This leaves nuclear structure uncertainties as the main impediment for identifying physics beyond the standard model. We establish that uncertainties in the neutron skin of heavy nuclei are at present too large to measure isotopic ratios to better than the 0.1% accuracy required to test the standard model. However, we argue that such uncertainties will be significantly reduced by the upcoming measurement of the neutron radius in 208^Pb at the Jefferson Laboratory.

Estimation of Effective Impervious Surface Area of Cochin using Satellite Images

Urbanization refers to the process in which an increasing proportion of a population lives in cities and suburbs. Urbanization fuels the alteration of the Land use/Land cover pattern of the region including increase in built-up area, leading to imperviousness of the ground surface. With increasing urbanization and population pressures; the impervious areas in the cities are increasing fast. An impervious surface refers to an anthropogenic ally modified surface that prevents water from infiltrating into the soil. Surface imperviousness mapping is important for the studies related to water cycling, water quality, soil erosion, flood water drainage, non-point source pollution, urban heat island effect and urban hydrology. The present study estimates the Total Impervious Area (TIA) of the city of Kochi using high resolution satellite image (LISS IV, 5m. resolution). Additionally the study maps the Effective Impervious Area (EIA) by coupling the capabilities of GIS and Remote Sensing. Land use/Land cover map of the study area was prepared from the LISS IV image acquired for the year 2012. The classes were merged to prepare a map showing pervious and impervious area. Supervised Maximum Likelihood Classification (Supervised MLC),which is a simple but accurate method for image classification, is used in calculating TIA and an overall classification accuracy of 86.33% was obtained. Water bodies are 100% pervious, whereas urban built up area are 100% impervious. Further based on percentage of imperviousness, the Total Impervious Area is categorized into various classes

Bis amide-aromatic-ureasd - highly effective hydro- and organogelator systems

A series of hydro- and organo-supergelators have been synthesised via coupling of simple bis aromaticureas via alkyl amide linkages. These bis amide-aromatic-ureas exhibited reduced critical gelator concentrations, improved gelator stability, mechanical and dye removal properties for potential use in water purification, in comparison to related bis aromatic-ureas. Systematic structure studies via variation of the bis amide-aromatic-urea linker length as well as functionalization of the terminal aromatic moieties have enabled control over the gel properties.

Bis amide-aromatic-ureasd highly effective hydro- and organogelator systems

A series of hydro- and organo-supergelators have been synthesised via coupling of simple bis aromaticureas via alkyl amide linkages. These bis amide-aromatic-ureas exhibited reduced critical gelator concentrations, improved gelator stability, mechanical and dye removal properties for potential use in water purification, in comparison to related bis aromatic-ureas. Systematic structure studies via variation of the bis amide-aromatic-urea linker length as well as functionalization of the terminal aromatic moieties have enabled control over the gel properties.