Segmented Scheme Research Articles

Micro Flow-Through Thermocycler with Simple Meandering Channel with Symmetric Temperature Zones for Disposable PCR-Devices in Microscope Slide Format

Chip-based flow-through PCR implements the PCR as a continuous process for nucleic acid analytics. The sample is transported in a winding channel through temperature zones required for denaturation, annealing and extension. Main fields of application are the monitoring of continuous processes for rapid identification of contaminants and quality control as well as high throughput screening of cells or microorganisms. A modular arrangement with five heating zones for flow-through PCR is discussed and evaluated. The special heater arrangement allows the implementation of up to 40 cycles on the footprint of a microscope slide, which is placed on top of a 5 zones heating plate. Liquid/liquid two phase flow of PCR reaction mixture and mineral oil have been applied to create a segmented flow process scheme. In that way, the developed system may provide flow-through PCR as a unit operation for the droplet based microfluidics platform. The single use of disposable devices is commonly preferred due to the sensitivity of the PCR process to contaminations. All-glass microfluidic chips and disposable chip devices, made from polycarbonate as a replication with identically geometry, have been fabricated and tested. For the first time, microchannel geometries with nearly circular profile developed by all-glass technology have been transferred to mass fabrication by injection compression molding. Both devices have been successfully applied for the detection of the tumor suppressor gene p53. Although product yield and selectivity of the amplification process do not depend on the chip material, a well defined, reliable segmented flow regime could only be realized in the all-glass chip.

Core-valence correlating basis sets for alkali and alkaline earth metal atoms

For 12 alkali and alkaline earth metal atoms from Li to Ra, contracted Gaussian-type function sets are developed for the description of correlations among the (n−1)s, (n−1)p, and ns electrons, where n is the principal quantum number of the outermost shell. A segmented contraction scheme is employed for the compactness and efficiency. Contraction coefficients and exponents are determined so that the deviation from accurate natural orbitals of the ground states is minimized. For heavy atoms from Cs to Ra, the spin-free relativistic effects are considered through the third-order Douglas–Kroll approximation. To test the present correlating sets, all-electron calculations are performed for the ground state of 12 diatomic hydrides, 6 alkali metal dimers, 4 alkaline earth metal oxides, and 12 diatomic fluorides. The calculated spectroscopic constants are in excellent agreement with the experimental values.

High-Speed and Low-Power Design Techniques for TCAM Macros

Ternary content addressable memory (TCAM) is an important component for many applications. For TCAM-based networking systems, the rapidly growing size of routing tables brings with it the challenge to design higher search speeds and lower power consumption. In this work, two techniques are proposed to realize high-performance and low-power TCAM for IP address lookup. One technique is the tree AND-type match-line scheme for high search speed. The other technique is the segmented search-line scheme for low power. The implemented 1.8 V 0.18 mum 256 times 128b TCAM macro achieves a 1.56 ns search time using a 1.42 fJ/bit/search of energy.

Relativistic correlating basis sets for actinide atoms from 90Th to 103Lr

For 14 actinide atoms from (90)Th to (103)Lr, contracted Gaussian-type function sets are developed for the description of correlations of the 5f, 6d, and 7s electrons. Basis sets for the 6d orbitals are also prepared, since the orbitals are important in molecular environments despite their vacancy in the ground state of some actinides. A segmented contraction scheme is employed for the compactness and efficiency. Contraction coefficients and exponents are so determined as to minimize the deviation from accurate natural orbitals of the lowest term arising from the 5f(n-1)6d(1)7s(2) configuration. The spin-free relativistic effects are considered through the third-order Douglas-Kroll approximation. To test the present correlating sets, all-electron calculations are performed on the ground state of (90)ThO molecule. The calculated spectroscopic constants are in excellent agreement with experimental values.

Accelerating strategies to the numerical simulation of large‐scale models for sequential excavation

AbstractIn this paper, a novel combination of well‐established numerical procedures is explored in order to accelerate the simulation of sequential excavation. Usually, large‐scale models are used to represent these problems. Due to the high number of equations involved, the solver algorithm represents the critical aspect which makes the simulation very time consuming. The mutable nature of the excavation models makes this problem even more pronounced. To accomplish the representation of geometrical and mechanical aspects in an efficient and simple manner, the proposed solution employs the boundary element method with a multiple‐region strategy. Together with this representational system, a segmented storage scheme and a time‐ordered tracking of the changes form an adequate basis for the usage of fast updating methods instead of frontal solvers. The present development employs the Sherman–Morrison–Woodbury method to speed up the calculation due to sequential changes. The efficiency of the proposed framework is illustrated through the simulation of test examples of 2D and 3D models. Copyright © 2006 John Wiley & Sons, Ltd.

A 3-V 4.25-Gb/s Laser Driver with 0.4-V Output Voltage Compliance

The design of a 155-Mb/s-4.25-Gb/s laser driver in SiGe BiCMOS is described. A large output voltage compliance range that allows DC coupling to the laser diode is achieved with a translinear pseudo-differential output driver. Active back-termination is provided at the modulation output pins. Careful design of the level shift stage affords low deterministic jitter over a very wide range of bit rates. The dynamic performance is preserved over a wide range of modulation current with a segmented driver slice scheme

Density Functional Theory Studies of Actinide(III) Motexafins (An-Motex2+, An = Ac, Cm, Lr). Structure, Stability, and Comparison with Lanthanide(III) Motexafins

Newly developed relativistic energy-consistent 5f-in-core actinide pseudopotentials and corresponding (7s6p5d1f)/[5s4p3d1f] basis sets in the segmented contraction scheme, combined with density functional theory methods, have been used to study the molecular structure and chemical properties of selected actinide(III) motexafins (An-Motex2+, An = Ac, Cm, Lr). Structure and stability are discussed, and a comparison to the lanthanide(III) motexafins (Ln-Motex2+, Ln = La, Gd, Lu) is made. The actinide element is found to reside above the mean N5 motexafin plane, and the larger the cation, the greater the observed out-of-plane displacement. It is concluded that the actinium(III), curium(III), and lawrencium(III) cations are tightly bound to the macrocyclic skeleton, yielding stable structures. However, the calculated metal-ligand gas-phase binding energy for An-Motex2+ is about 1-2 eV lower than that of Ln-Motex2+, implying a lower stability of An-Motex2+ compared to Ln-Motex2+. Results including solvent effects imply that Ac-Motex2+ is the most stable complex in aqueous solution and should be the best candidate for experimentalists to get stable actinide(III) motexafin complexes.

Relativistic correlating basis sets for lanthanide atoms from Ce to Lu

Contracted Gaussian-type function (CGTF) sets for the description of the 4f subshell correlation and of the 6s and 5d subshell correlation are developed for lanthanide atoms from Ce to Yb. Also prepared are basis sets for the 5d orbitals, which are vacant in the ground states of most lanthanide atoms but are essential in molecular environments. In addition, correlating CGTF sets for the 4f subshell correlation are supplemented for the Lu atom. A segmented contraction scheme is employed for their compactness and efficiency. Contraction coefficients and exponents are determined by minimizing the deviation from accurate natural orbitals generated from configuration interaction calculations that include relativistic effects through the third-order Douglas-Kroll approximation. All-electron and model core potential calculations with the present correlating sets are performed on the ground state of the diatomic CeO molecule. The calculated spectroscopic constants are in good agreement with experimental values.

The efficiency costs of separating carbon markets under the EU emissions trading scheme: A quantitative assessment for Germany

From 1 January 2005 onwards the European Union has launched the first large-scale international carbon emissions trading program. As the EU Emissions Trading Scheme (EU-ETS) covers only part of domestic carbon emissions, it implies a segmented environmental regulation scheme: Each EU Member State must specify additional domestic abatement policies for the sectors outside the EU-ETS in order to meet its emissions budget under the EU Burden Sharing Agreement. We highlight the generic problems of segmented carbon regulation in terms of information requirements for international carbon prices and domestic abatement costs of sectors outside the EU-ETS. Based on numerical simulations for Germany, we quantify the excess costs of segmented carbon regulation and conclude that inefficiencies can be much better explained by lobbying of influential EU-ETS sectors than by information problems.

The generator coordinate Hartree–Fock method as strategy for building Gaussian basis sets to ab initio study of the process of adsorption of sulfur on platinum (200) surface

The scheme named generator coordinate Hartree–Fock method (GCHF) is used to build (22s14p) and (33s22p16d9f) gaussian basis sets to S ( 3P) and Pt ( 3D) atoms, respectively. Theses basis sets are contracted to [13s10p] and [19s13p9d5f] through of Dunning's segmented contraction scheme and are enriched with d and g polarization functions, [13s10p1d] and [19s13p9d5f1g]. Finally, the [19s13p9d5f1g] basis set to Pt ( 3D) was supplemented with s and d diffuse functions, [20s13p10d5f1g], and used in combination with [13s10p1d] to study the effects of adsorption of S ( 3P) atom on a Pt ( 3D) atom belonged to infinite Pt (200) surface. Atom–atom overlap population, bond order, and infrared spectrum of [Pt–S] 2− were calculated properties and were carried out at Hartree–Fock–Roothaan level. The results indicate that the process of adsorption of S ( 3P) on Pt ( 3D) in the infinite Pt (200) surface is mainly caused by a strong contribution of σ between the 3p z orbital of S ( 3P) and the 6s orbital of Pt ( 3D).

Relativistic correlating basis sets for the sixth-period d-block atoms from Lu to Hg.

Contracted Gaussian-type function sets to describe valence correlation are developed for the sixth-period d-block atoms Lu through Hg. A segmented contraction scheme is employed for their compactness and efficiency. Contraction coefficients and exponents are determined by minimizing the deviation from accurate natural orbitals generated from configuration interaction calculations, in which relativistic effects are incorporated through the third-order Douglas-Kroll approximation. The present basis sets yield more than 99% of atomic correlation energies predicted by accurate natural orbital sets of the same size. Relativistic model core potential calculations with the present correlating sets give the spectroscopic constants of the AuH molecule in excellent agreement with experimental results.

Segmented contraction scheme for small-core actinide pseudopotential basis sets

Gaussian (14s13p10d8f6g)/[10s9p5d4f3g] valence basis sets using a segmented contraction scheme have been derived for relativistic energy-consistent small-core actinide pseudopotentials of the Stuttgart-Köln variety. The present basis sets are only slightly larger than previously published (14s13p10d8f6g)/[6s6p5d4f3g] atomic natural orbital basis sets, which use a generalized contraction scheme, and achieve a similar accuracy in atomic and molecular calculations. For calibration purposes multi-configuration self-consistent field and subsequent multi-reference averaged coupled-pair functional calculations are presented for the first to fourth ionization potentials of all actinide elements. In addition, results of molecular calibration studies using the coupled-cluster singles, doubles and perturbative triples approach as well as gradient-corrected density functional theory are reported for the monohydrides, monoxides and monofluorides of actinium and lawrencium.

GCHF basis sets and their application in the electronic structure study of PrMnO 3

The approach called generator coordinate Hartree–Fock (GCHF) method is used in the selection of Gaussian basis set [25s18p for O ( 3P), 31s21p14d for Mn ( 6S), and 33s22p16d9f for Pr ( 4J)] for atoms. The role of the weight functions in the assessment of the numerical integration range of the GCHF equations is shown. These basis sets are contracted to (25s18p/9s5p), (31s21p14d/9s6p4d), and (33s22p16d9f/18s12p5d3f) by segmented contraction scheme of Dunning and they are utilized in calculations of Restricted-Open-HF (ROHF) Total and Orbital energies of the 3MnO +1 and 1PrO +1 fragments, to evaluate their quality in molecular studies. The addition of one d polarization function in the contracted (9s5p) basis set for O( 3P) atom and their application with the contracted (9s6p4d), (18s21p5d3f) basis sets for Mn ( 6S) and Pr–Pr ( 4J) atoms lead to the electronic structure study of PrMnO 3. The dipole moment, the total energy, and total atomic charges properties were calculated and were carried out at ROHF level with the [PrMnO 3] 2 fragment. The calculated values show that PrMnO 3 does not present piezoelectric properties.

Gaussian basis sets of quadruple zeta valence quality for atoms H–Kr

We present Gaussian basis sets of quadruple zeta valence quality with a segmented contraction scheme for atoms H to Kr. This extends earlier work on segmented contracted split valence (SV) and triple zeta valence (TZV) basis sets. Contraction coefficients and orbital exponents are fully optimized in atomic Hartree–Fock (HF) calculations. As opposed to other quadruple zeta basis sets, the basis set errors in atomic ground-state HF energies are less than 1 mEh and increase smoothly across the Periodic Table, while the number of primitives is comparably small. Polarization functions are taken partly from previous work, partly optimized in atomic MP2 calculations, and for a few cases determined at the HF level for excited atomic states nearly degenerate with the ground state. This leads to basis sets denoted QZVP for HF and density functional theory (DFT) calculations, and for some atoms to a larger basis recommended for correlated treatments, QZVPP. We assess the performance of the basis sets in molecular HF, DFT, and MP2 calculations for a sample of diatomic and small polyatomic molecules by a comparison of energies, bond lengths, and dipole moments with results obtained numerically or using very large basis sets. It is shown that basis sets of quadruple zeta quality are necessary to achieve an accuracy of 1 kcal/mol per bond in HF and DFT atomization energies. For compounds containing third row as well as alkaline and earth alkaline metals it is demonstrated that the inclusion of high-lying core orbitals in the active space can be necessary for accurate correlated treatments. The QZVPP basis sets provide sufficient flexibility to polarize the core in those cases. All test calculations indicate that the new basis sets lead to consistent accuracies in HF, DFT, or correlated treatments even in critical cases where other basis sets may show deficiencies.

Relativistic correlating basis sets for the main group elements from Cs to Ra

Contracted Gaussian-type function sets are developed for correlating functions of the ten main group elements from Cs to Ra. A segmented contraction scheme is used for its compactness and efficiency. Contraction coefficients and exponents are determined by minimizing the deviation from accurate natural orbitals or K-orbitals, incorporating the relativistic effect by the third-order Douglas–Kroll approximation. The present basis sets yield more than 98% of atomic correlation energies predicted by accurate natural orbitals of the same size. The use of the present set with the model core potential methods gives more than 99% of the correlation energies obtained by the atomic natural orbitals optimized for the model core potential itself. The present correlating sets applied to relativistic model core potential methods including spin–orbit effects predict the spectroscopic constants of the BiH molecule in excellent agreement with experimental results.

Po-topic IV-10: Mixture-based computer aided detection system for virtual cystoscopy

Bladder cancer is the fifth leading cause of cancer deaths in the United States. While currently available cyctoscopy is an accurate diagnostic procedure for detecting abnormalities, it is invasive, with limited field of view, and lack of an objective scale. Recently, virtual cystoscopy (VC) has been developed as an alternative means for early detection of bladder cancer. Several CT-based VC studies have been reported recently. However, they can only detect the tumor based on geometry information because bladder muscle has almost no contrast from other soft tissues. This limits their ability for early detection of small tumors. In this study, we proposed a novel mixture-based computer aided detection (CAD) system using multispectral (T1- and T2-weighted) MR images, where a better contrast is given as compared with CT images. As T1- and T2-weighted images are spatially registered over 3D space, information extracted from multispectral images is obviously more valuable than that extracted from each image individually. In addition, because bladder tumors tend to develop gradually and migrate slowly from the mucosa into the bladder muscle, we focus on analyzing the mucosa layer for tumor detection. Our mixture-based segmented scheme quantifies the mucosa layer as percentages of tissues inside each voxel. It minimizes theoretically partial volume effects (PVE) on the tissue boundaries and provides tissue growth tendency in addition to the anatomic structure of the tissues.

New Basis Sets for Lanthanide and Actinide Energy‐consistent Small‐core Pseudopotentials

AbstractThe optimization of generalized contracted Gaussian (14s13p10d8f6g)/[6s6p5d4f3g] atomic natural orbital valence basis sets for relativistic energy‐consistent small‐core lanthanide and actinide pseudopotentials of the Stuttgart‐Bonn variety is described. Corresponding Gaussian valence basis sets using a segmented contraction scheme (14s13p10d8f6g)/[10s8p5d4f3g] for lanthanides and (14s13p10d8f6g)/[10s9p5d4f3g] for actinides are also discussed. The basis sets have been proven to be stable and reliable by atomic and molecular calibration studies. Application to the electronic ground states of some selected homonuclear lanthanide dimers shows that the derived molecular constants are the best theoretical estimates available at present and have a satisfactory agreement with experimental data. Remaining discrepancies in the vibrational constants of La2, Ce2 and Pr2 are shown to be probably related to quite large Ar‐matrix shifts.

Correlating basis sets for the H atom and the alkali-metal atoms from Li to Rb

Contracted Gaussian-type function sets are developed for correlating p, d, and f functions for a valence electron of the hydrogen atom and alkali-metal atoms from Li to Rb. A segmented contraction scheme is used for its compactness and efficiency. Contraction coefficients and exponents are determined by minimizing the deviation from the K orbitals of the atoms. The present basis sets yield an accuracy comparable to the correlation-consistent basis set for the hydrogen atom and also give a similar high accuracy for the alkali-metal atoms. In the calculations of spectroscopic constants of alkali hydrides, the decontraction of the p function plays an important role, especially for LiH. The contributions of d and f functions are nontrivial for KH and RbH.

Valence and correlating basis sets for the second transition-metal atoms from Y to Cd

Contracted Gaussian-type function sets are developed for the valence 5s and 4d orbitals and for correlating functions of the second transition-metal atoms Y through Cd. A segmented contraction scheme is used for its compactness and efficiency. Contraction coefficients and exponents are determined by minimizing the deviation of the target function from the average of accurate atomic natural orbitals for the three lowest LS states arising from the 5s24d n-2, 5s1 4d n-1, and 5s0d n configurations. The present basis sets give a well balanced description for the three configurations at the Hartree—Fock level, and yield more than 97% of the atomic correlation energies predicted by accurate natural orbitals of the same size.

Segmented Alignment: An Enhanced Model to Align Data Parallel Programs of HPF

In this paper, we propose a new automatic data alignment model called segmented alignment. The conventional data alignment model, such as that used in High-Performance Fortran (HPF), aligns arrays with the whole index domain. The principle of our proposed segmented alignment is to allow alignment relations within delimited index domains. We first provide motivating examples to illustrate how code fragments of HPF with EOSHIFT or CSHIFT operations, or produced by synthesis operations can benefit from our enhanced alignment scheme. Second, we show that this new model can be implemented in HPF-like languages by adding WHEN and IN constructs to them. In addition, we show that the new proposed schemes for WHEN and IN constructs can be emulated using standard HPF syntax. Finally, we address issues related to automatic data alignment for the new proposed model, and present an algorithm to automatically align programs using our segmented alignment scheme. Since the optimal algorithm to do this is NP-hard, a practical heuristic is also given. Our experiments were performed on a DEC Alpha Farm with HPF environments. Our experiments confirm our theory that our proposed alignment scheme can significantly enhance not only the performance of HPF code fragments with EOSHIFT or CSHIFT operations, but also that of codes produced by synthesis operations.