Correcting the systematic error of the density functional theory calculation: the alternate combination approach of genetic algorithm and neural network

The alternate combinational approach of genetic algorithm and neural network (AGANN) has been presented to correct the systematic error of the density functional theory (DFT) calculation. It treats the DFT as a black box and models the error through external statistical information. As a demonstration, the AGANN method has been applied in the correction of the lattice energies from the DFT calculation for 72 metal halides and hydrides. Through the AGANN correction, the mean absolute value of the relative errors of the calculated lattice energies to the experimental values decreases from 4.93% to 1.20% in the testing set. For comparison, the neural network approach reduces the mean value to 2.56%. And for the common combinational approach of genetic algorithm and neural network, the value drops to 2.15%. The multiple linear regression method almost has no correction effect here.

Effects of techniques of implanting nitrogen into buried oxide on the characteristics of partially depleted SOIPMOSFET

Effects of techniques of implanting nitrogen into buried oxide on the characteristics of the partially depleted silicon-on-insulator (SOI) p-channel metal-oxide-semiconductor field-effect transistors (PMOSFETs) have been studied with three different nitrogen implantation doses, 8 x 10(15), 2 x 10(16), and 1 x 10(17) cm(-2). The experimental results show that this technology can affect the threshold voltage, channel hole mobility and output characteristics of the partially depleted SOI PMOSFETs fabricated with the given material and process. For each type of the partially depleted SOI PMOSFET with nitrided buried oxide, the absolute value of the average threshold voltage increases due to the nitrogen implantation. At the same time, the average channel hole mobility decreases because of the nitrogen implantation. In particular, with the high nitrogen implantation doses, the output characteristic curves of the tested transistors present a distinct kink effect, which normally exists in the characteristic output curves of only partially depleted SOI NMOSFETs.

The Stark effect on excitons in a bilayer system

The Stark effect on excitons in a bilayer system is investigated theoretically within the framework of the effective-mass approximation. The calculations indicate that the energy of the excitons decreases as the value of the in-plane electric field F increases at a fixed value of the distance d between the layers. However, the energy of the excitons increases with d at a fixed value of F. In particular, it increases linearly at small values of d but increases as 1/d at large values. Therefore, it can be concluded that excitons in a bilayer system have a small binding energy equal to the absolute value of the excitonic energy at large d or small F. In addition, the radiative lifetime of heavy-hole excitons in this system is calculated and is found to be short at small values of both F and d. The radiative lifetime of heavy-hole excitons in a bilayer system can be increased by two orders by an in-plane electric field of 2 kV/cm when d is twice the excitonic Rydberg. (c) 2006 American Institute of Physics.

Absolute measurement of detector quantum efficiency using optical parametric down-conversion pumped by femtosecond laser pulses

Absolute measurement of detector quantum efficiency using optical parametric down-conversion has been extensively studied for the case of a continuous wave pump. In this paper, we have used the temporally and spatially correlated properties of the down-converted photon pairs generated in a nonlinear crystal pumped by a femtosecond laser pulse to perform an absolute measurement of detector quantum efficiency. The measured detector quantum efficiency is in excellent agreement with the measured value in the conventional way. A lens with a long focal length was adopted for efficiently increasing the intensity of the down-conversion entangled photon source.

Study on the Dissociation Behavior of Gas Hydrate in Porous Sediment Based on Fractal Theory

The dissociation process of gas hydrate was regarded as a gas-solid reaction without solid production layer when the temperature was above the zero centigrade. Based on the shrinking core model and the fractal theory, a fractional dimension dynamical model for gas hydrate dissociation in porous sediment was established. The new approach of evaluating the fractal dimension of the porous media was also presented. The fractional dimension dynamical model for gas hydrate dissociation was examined with the previous experimental data of methane hydrate and carbon dioxide hydrate dissociations, respectively. The calculated results indicate that the fractal dimensions of porous media acquired with this method agree well with the previous study. With the absolute average deviation (AAD) below 10%, the present model provided satisfactory predictions for the dissociation process of methane hydrate and carbon dioxide hydrate.

The Influence of Age and Sex on the Cell Counts of Peripheral Blood Leukocyte Subpopulations in Chinese Rhesus Macaques

therapeutic drugs, vaccines and mechanisms of human diseases. Little is known about the normal levels of leukocyte subpopulations of Chinese rhesus macaques. To obtain these data, 100 blood samples from Chinese rhesus macaques were collected. The normal range of major leukocyte subpopulations, such as T lymphocytes, B lymphocytes, monocytes, myeloid dendritic cells (mDCs) and plasmacytoid dendritic cells (pDCs), were quantitatively analyzed by flow cytometry through BD trucount tubes. The influence of age and sex on the cell counts of leukocyte subpopulations was analyzed. The counts of CD3+ T cells, CD3+CD4+ T cells, CD3+CD8+ T cells and B cells decreased with age, but those of monocytes, mDCs and pDCs had no significant correlation with age. Significant differences existed in the cell counts of most leukocyte subpopulations between the male and female groups except pDCs. Furthermore the values of the females were higher than those of the males. The study provided basic information about the leukocyte subpopulations of Chinese rhesus macaques, and it may be valuable for immunobiological study of Chinese rhesus macaques. Cellular & Molecular Immunology. 2009;6(6):433-440.

Theoretical study of the 4d photoabsorption of the Cs+ ion

Calculations of the 4d absolute photoabsorption cross sections of the Xe-like Cs+ ion covering the energy region from 80 to 190 eV have been performed by using the multi-configuration Dirac-Fock method. The calculated cross sections are compared with the absolute experimental photoabsorption cross-section spectrum (Kjeldsen et al 2002 J. Phys. B: At. Mol. Opt. Phys. 35 2845) and other available theoretical results. In the 80-90 eV region, the discrete structure resulting from photoexcitation of a 4d electron into nf and np orbits are successfully identified. Above the 4d threshold, i.e. in the 90-190 eV energy region, a reasonable agreement between experiment and computations is found for the intense 4d -> epsilon f shape resonance.

Dissociative recombination of the acetaldehyde cation, CH3CHO+

The dissociative recombination of the acetaldehyde cation, CH3CHO+, has been investigated at the heavy ion storage ring CRYRING at the Manne Siegbahn Laboratory in Stockholm, Sweden. The dependence of the absolute cross section of the reaction on the relative kinetic energy has been determined and a thermal rate coefficient of k(T) = (1.5 +/- 0.2) x 10(-6) (T/300)(-0.70 +/- 0.02) cm(3) s(-1) has been deduced, which is valid for electron temperatures between similar to 10 and 1000 K. The branching fractions of the reaction were studied at similar to 0 eV relative kinetic energy and we found that breaking one of the bonds between two of the heavy atoms occurs in 72 +/- 2% of the reactions. In the remaining events the three heavy atoms stay in the same product fragment. While the branching fractions are fairly similar to the results from an earlier investigation into the dissociative recombination of the fully deuterated acetaldehyde cation, CD3CDO+, the thermal rate coefficient is somewhat larger for CH3CHO+. Astrochemical implications of the results are discussed.

Experimental studies of the dissociative recombination of CD3CDOD+ and CH3CH2OH2+

Aims. We determine branching fractions, cross sections and thermal rate constants for the dissociative recombination of CD3CDOD+ and CH3CH2OH2+ at the low relative kinetic energies encountered in the interstellar medium. Methods. The experiments were carried out by merging an ion and electron beam at the heavy ion storage ring CRYRING, Stockholm, Sweden. Results. Break-up of the CCO structure into three heavy fragments is not found for either of the ions. Instead the CCO structure is retained in 23 +/- 3% of the DR reactions of CD3CDOD+ and 7 +/- 3% in the DR of CH3CH2OH2+, whereas rupture into two heavy fragments occurs in 77 +/- 3% and 93 +/- 3% of the DR events of the respective ions. The measured cross sections were fitted between 1-200 meV yielding the following thermal rate constants and cross-section dependencies on the relative kinetic energy: sigma(E-cm[eV]) = 1.7 +/- 0.3 x 10(-15)(Ecm[eV])(-1.23 +/- 0.02) cm(2) and k(T) = 1.9 +/- 0.4 x 10(-6)(T/300)-0.73 +/- 0.02 cm(3) s(-1) for CH3CH2OH2+ as well as k(T) = 1.1 +/- 0.4 x 10(-6)(T/300)(-0.74 +/- 0.05) cm(3) s(-1) and s(Ecm[eV]) = 9.2 +/- 4 x 10(-16)(Ecm[eV])-1.24 +/- 0.05 cm(2) for CD3CDOD+

Concise synthesis of novel practical sulfamide-amine alcohols for the enantioselective addition of diethylzinc to aldehydes

Novel sulfamide-amine alcohol ligands were designed using a grafting strategy and synthesized from readily available starting materials via a simple, efficient method. The key features of these ligands for the asymmetric addition of diethylzinc to aldehydes included stability, enhanced effectiveness without using Ti((OPr)-Pr-i)(4), suitability for a variety of aldehydes, the ability to operate at room temperature, and selectability to afford either absolute configuration products with enantiomeric excess up to >99%.

Autler-townes splitting in the multiphoton resonance ionization spectrum of molecules produced by ultrashort laser pulses

We report for the first time the proper conditions to observe Autler-Townes splitting (ac-Stark splitting) from vibrationally coherent states belonging to the different electronic terms of a diatomic molecule. Wave packet dynamics simulations demonstrate that such a process is feasible by multiphoton resonance ionization of the molecule Na-2 with a single ultrashort intense laser pulse. With the ultrahigh time resolution of a femtosecond laser pulse, one can directly measure the absolute value of the transition dipole moment between any kinds of molecular states by this kind of Autler-Townes splitting, which is a function of the internuclear distance R.

Abnormal phenomenon of the dependence of the retention factors for uncharged species on applied voltage in capillary electrochromatography

Polymethacrylate-based monolithic columns were prepared for capillary electrochromatography (CEC) by in situ copolymerization of butyl methacrylate (BMA), 2-acrylamido-2-methyl-1-propanesulfonic acid (AMPS), and ethylene dimethacrylate (EDMA) in the presence of a porogen in fused-silica capillaries of 100 mum I.D. The abnormal phenomenon that retention factors for neutral species decreases with applied voltage in CEC was observed. Capillary electrophoresis (CE) instruments usually require a period of time to increase voltage from 0 kV to desired value, which is called as ramp time. Such ramp time and any error in the determination of dead time should be taken into account during the accurate calculation of retention factors. After the correction of the retention factors, the plots of the corrected factors for alkylbenzene versus applied voltage were made, the absolute value of the plot slopes are less than 1.8 X 10(-4), Which indicates that the corrected retention times for neutral species do not show any dependence on applied voltage. Further, the plots of the corrected retention times for acidic and basic compounds versus the reciprocal of applied voltage were drawn, where the target compounds were eluted in neutral form. The very nice linearity of the plots was obtained. The linear correlation coefficients are over 0.999. Here, the slopes of the plots represent

Modeling the effect of ozone loss on photobleaching of chromophoric dissolved organic matter in the St. Lawrence estuary

Temporal trends in total ozone for the St. Lawrence estuary were estimated from ground-based measurements at the NOAA/CMDL station in Caribou, Maine. Linear regression analysis showed that from 1979 to 1999 total ozone has decreased by about 3.3% per decade on an annual basis and ≤6.2% per decade on a monthly basis relative to unperturbed (pre-CFC) levels. The influence of increased ultraviolet-B (280–320 nm) radiation associated with ozone depletion on water column photochemical processes was evaluated by modeling the photobleaching of chromophoric dissolved organic material (CDOM). Linear regression analysis showed small (<0.5% per decade), but statistically significant upward trends in maximum noontime photobleaching rates. Most notably, positive trends in relative rates for May, June, and July, when maximum absolute rates are expected, were predicted. A global model based on TOMS ozone data revealed increases in photobleaching of ≤3% per decade at high latitudes in the Southern Hemisphere. Radiation amplification factors for increases in photochemically weighted UV (280–400 nm) in response to ozone depletion were estimated at 0.1 and 0.08 for photobleaching of CDOM absorbance at 300 and 350 nm, respectively. Application of the laboratory-based model to conditions that more closely resembled those in situ were variable with both overestimation and underestimation of measured rates. The differences between modeled rates and observed rates under quasi-natural conditions were as large or larger than the predicted increases due to ozone depletion. These comparisons suggest that biological activity and mixing play an important, but as yet ill-defined, role in modifying photochemical processes.

Extraction kinetics of Sc(III), Y(III), La(III) and Gd(III) from chloride medium by Cyanex 302 in heptane using the constant interfacial cell with laminar flow

The extraction kinetics of Sc, Y, La and Gd(III) from the hydrochloric acid medium using Cyanex 302 (hereafter HL) in heptane solution have been measured by the constant interfacial cell with laminar flow. Reaction regions are explored at liquid-liquid interface. Extraction regimes are deduced to be diffusion-controlled for Sc(Ill) and mixed controlled for Y, La and Gd(Ill). Extraction mechanisms are discussed according to the dimeric model of Cyanex 302 in non-polar solution. From the temperature dependence of rate measurement, the values of E-a, Delta H-+/-, Delta S-+/- and Delta G(300)(+/-) are calculated and it is found that the absolute values of these parameters keep crescent trend for Sc, Y, La and Gd(III). At the same time, it is found that it can easily achieve the mutual separation among the Sc, Y and La(III) with kinetics extraction methods.

Investigation of the effect of branched structure on the performances of the copolymers synthesized from ethylene and alpha-olefin with rac-Et(Ind)(2)ZrCl2/MMAO catalyst system

The branched copolymers prepared from ethylene and alpha-olefins using rac-Et(Ind)(2)ZrCl2/MMAO catalyst system were studied. Both the absolute molecular weight ((M) over bar (W)) and the molecular size (radius of glyration, R-g) of the polymers eluting from gel permeation chromatography (GPC) columns were obtained simultaneously via a high temperature GPC coupled with a two-angle laser light scattering (TALLS) detector. The branched structures and performances of the copolymers display approximate molecular weight and molecular sizes were investigated. Wide angle X-ray diffraction analyses indicate that 16-carbon side branch could co-crystallize effectively with backbone chain at low alpha-olefin incorporation. The melt behaviors of the copolymers were studied by dynamic rheological measurements. Both branch length and comonomer content affect considerably the loss modulus, storage modulus and complex viscosity of the copolymers. The relationship between the dynamic-mechanical behavior and the comonomer content of the copolymers was also examined by dynamic-mechanical experiments.