2-DELTA-FUNCTION GENERALIZED PLASMA POLE MODEL FOR 1ST PRINCIPLE CALCULATIONS OF QUASI-PARTICLE ENERGIES IN MANY-ELECTRON SYSTEMS

To evaluate the dynamical effects of the screened interaction in the calculations of quasiparticle energies in many-electron systems a two-delta-function generalized plasma pole model (GPP) is introduced to simulate the dynamical dielectric function. The usual single delta-function GPP model has the drawback of over simplifications and for the crystals without the center of symmetry is inappropriate to describe the finite frequency behavior for dielectric function matrices. The discrete frequency summation method requires too much computation to achieve converged results since ab initio calculations of dielectric function matrices are to be carried out for many different frequencies. The two-delta GPP model is an optimization of the two approaches. We analyze the two-delta GPP model and propose a method to determine from the first principle calculations the amplitudes and effective frequencies of these delta-functions. Analytical solutions are found for the second order equations for the parameter matrices entering the model. This enables realistic applications of the method to the first principle quasiparticle calculations and makes the calculations truly adjustable parameter free.

Quantum Measurement of Single Electron State by a Mesoscopic Detector

A realistic measurement setup for a system such system measured by a mesoscopie detector,is theoretically as a charged two-state （qubit） or multi-state quantum studied. To properly describe the measurement-induced back-action,a detailed-balance preserved quantum master equation treatment is developed. The established framework is applicable for arbitrary voltages and temperatures.

Two-dimensional numerical simulation of the channel electron in an In0.52Al0.48As/In0.53Ga0.48As HEMT

A two-dimensional quantum model based on the solution of Schrodinger and Poisson equations is first presented for In0.52Al0.48As/In0.53Ga0.47As/InP HEMT. According to the model, the two-dimensional distributions of electron density and transverse electric field in the channel of InAlAs/InGaAs HEMT are discussed.

Stratigraphic Model Predictions of Geoacoustic Properties

Geoacoustic properties of the seabed have a controlling role in the propagation and reverberation of sound in shallow-water environments. Several techniques are available to quantify the important properties but are usually unable to adequately sample the region of interest. In this paper, we explore the potential for obtaining geotechnical properties from a process-based stratigraphic model. Grain-size predictions from the stratigraphic model are combined with two acoustic models to estimate sound speed with distance across the New Jersey continental shelf and with depth below the seabed. Model predictions are compared to two independent sets of data: 1) Surficial sound speeds obtained through direct measurement using in situ compressional wave probes, and 2) sound speed as a function of depth obtained through inversion of seabed reflection measurements. In water depths less than 100 m, the model predictions produce a trend of decreasing grain-size and sound speed with increasing water depth as similarly observed in the measured surficial data. In water depths between 100 and 130 m, the model predictions exhibit an increase in sound speed that was not observed in the measured surficial data. A closer comparison indicates that the grain-sizes predicted for the surficial sediments are generally too small producing sound speeds that are too slow. The predicted sound speeds also tend to be too slow for sediments 0.5-20 m below the seabed in water depths greater than 100 m. However, in water depths less than 100 m, the sound speeds between 0.5-20-m subbottom depth are generally too fast. There are several reasons for the discrepancies including the stratigraphic model was limited to two dimensions, the model was unable to simulate biologic processes responsible for the high sound-speed shell material common in the model area, and incomplete geological records necessary to accurately predict grain-size

Kinetics and Statistical Distributions of Single-Molecule Conformational Dynamics

We developed a coarse-grained yet microscopic detailed model to study the statistical fluctuations of single-molecule protein conformational dynamics of adenylate kinase. We explored the underlying conformational energy landscape and found that the system has two basins of attractions, open and closed conformations connected by two separate pathways. The kinetics is found to be nonexponential, consistent with single-molecule conformational dynamics experiments. Furthermore, we found that the statistical distribution of the kinetic times for the conformational transition has a long power law tail, reflecting the exponential density of state of the underlying landscape. We also studied the joint distribution of the two pathways and found memory effects.

Energetic basis of molecular recognition in a DNA aptamer

The thermal stability and ligand binding properties of the L-argininamide-binding DNA aptamer (5'-GATCGAAACGTAGCGCCTTCGATC3') were studied by spectroscopic and calorimetric methods. Differential calorimetric studies showed that the uncomplexed aptamer melted in a two-state reaction with a melting temperature T-m = 50.2 +/- 0.2 degrees C and a folding enthalpy Delta H degrees(fold) = -49.0 +/- 2.1 kcal mol(-1). These values agree with values of T-m = 49.6 degrees C and Delta H degrees(fold) = -51.2 kcal mol(-1) predicted for a simple hairpin structure. Melting of the uncomplexed aptamer was dependent upon salt concentration, but independent of strand concentration. The T of aptamer melting was found to increase as L-argininamide concentrations increased. Analysis of circular dichroism titration data using a single-site binding model resulted in the determination of a binding free energy Delta G degrees(bind) = -5.1 kcal mol(-1). Isothermal titration calorimetry studies revealed an exothermic binding reaction with Delta H degrees(bind) = -8.7 kcal mol(-1). Combination of enthalpy and free energy produce ail unfavorable entropy of -T Delta S degrees = +3.6 kcal mol(-1). A molar heat capacity change of -116 cal mol(-1) K-1 was determined from calorimetric measurements at four temperatures over the range of 15-40 degrees C. Molecular dynamics simulations were used to explore the structures of the unligated and ligated aptamer structures.

Monte Carlo simulation of the compatibility of graft copolymer compatibilized two incompatible homopolymer blends: Effect of graft structure

Compatibility of graft copolymer compatibilized two incompatible homopolymer A and B blends was simulated by using Monte Carlo method in a two-dimensional lattice model. The copolymers with various graft structures were introduced in order to study the effect of graft structure on the compatibility. Simulation results showed that incorporation of both A-g-B (A was backbone) and B-g-A (B was backbone) copolymers could much improve the compatibility of the blends. However, A-g-B copolymer was more effective to compatibilize the blend if homopolymer A formed dispersed phase. Furthermore, simulation results indicated that A-g-B copolymers tended to locate at the interface and anchor two immiscible components when the side chain is relatively long. However, most of A-g-B copolymers were likely to be dispersed into the dispersed homopolymer A phase domains if the side chains were relatively short. On the other hand, B-g-A copolymers tended to be dispersed into the matrix formed by homopolymer B. Moreover, it was found that more and more B-g-A copolymers were likely to form thin layers at the phase interface with decreasing the length of side chain.

Mixing process in estuaries

A theoretical expression for vertical profile-of horizontal velocity in terms of its depth-average is derived based on oscillatory boundary layer theory and estuarine flow characteristics. The derived theoretical profile is then incorporated into a vertical quasi-two-dimensional model, which is proved advantageous in more physical implications and less CPU time demand. To validate the proposed model, the calculated results are compared to the field data in the Yangtze River Estuary, exhibiting good agreement with observations. The proposed quasi-two-dimensional vertical model is used to study mixing process, especially dependence of salinity distribution and salt front strength on runoff and tides in estuaries.

Influences of the Fish-Mouth Project and the Groins on the Flow and Sediment Ratio of the Yangtze River Waterway

A depth-integrated two-dimensional numerical model of current, salinity and sediment transport was proposed and calibrated by the observation data in the Yangtze River Estuary. It was then applied to investigate the flow and sediment ratio of the navigati

Probabilistic Modeling of Rosette Formation

英文摘要: Rosetting, or forming a cell aggregate between a single target nucleated cell and a number of red blood cells (RBCs), is a simple assay for cell adhesion-mediated by specific receptor-ligand interaction. For example, rosette formation between sheep RBC and human lymphocytes has been used to differentiate T cells from B cells. Rosetting assay is commonly used to determine the interaction of Fc gamma-receptors (Fc gamma R) expressed on inflammatory cells and IgG-coated on RBCs. Despite its wide use in measuring cell adhesion, the biophysical parameters of rosette formation have not been well characterized. Here we developed a probabilistic model to describe the distribution of rosette sizes, which is Poissonian. The average rosette size is predicted to be proportional to the apparent two-dimensional binding affinity of the interacting receptor-ligand pair and their site densities. The model has been supported by experiments of rosettes mediated by four molecular interactions: Fc gamma RIII interacting with IgG, T cell receptor and coreceptor CD8 interacting with antigen peptide presented by major histocompatibility molecule, P-selectin interacting with P-selectin glycoprotein ligand 1 (PSGL-1), and L-selectin interacting with PSGL-1. The latter two are structurally similar and are different from the former two. Fitting the model to data enabled us to evaluate the apparent effective two-dimensional binding affinity of the interacting molecular pairs: 7.19x10(-5) mu m(4) for Fc gamma RIII-IgG interaction, 4.66x10(-3) mu m(4) for P-selectin-PSGL-1 interaction, and 0.94x10(-3) mu m(4) for L-selectin-PSGL-1 interaction. These results elucidate the biophysical mechanism of rosette formation and enable it to become a semiquantitative assay that relates the rosette size to the effective affinity for receptor-ligand binding.

Thermal Conductivity Of Composites With Nanoscale Inclusions And Size-Dependent Percolation

An analytical model for thermal conductivity of composites with nanoparticles in a matrix is developed based on the effective medium theory by introducing the intrinsic size effect of thermal conductivity of nanoparticles and the interface thermal resistance effect between two phases. The model predicts the percolation of thermal conductivity with the volume fraction change of the second phase, and the percolation threshold depends on the size and the shape of the nanoparticles. The theoretical predictions are in agreement with the experimental results.

Chemical equilibrium analysis and CFD simulation of coal combustion and NOx formation

A full two-fluid model of reacting gas-particle flows with an algebraic unified second-order moment (AUSM) turbulence-chemistry model is used to simulate Beijing coal combustion and NOx formation. The sub-models are the k-epsilon-kp two-phase turbulence model, the EBU-Arrhenius volatile and CO combustion model, the six-flux radiation model, coal devolatilization model and char combustion model. The blocking effect on NOx formation is discussed. In addition, the chemical equilibrium analysis is used to predict NOx concentration at different temperature. Results of CID simulation and chemical equilibrium analysis show that, optimizing air dynamic parameters can delay the NOx formation and decrease NOx emission, but it is effective only in a restricted range. In order to decrease NOx emission near to zero, the re-burning or other chemical methods must be used.

Respiratory pattern of captive Yangtze finless porpoises (Neophocaena phocaenoides asiaeorientalis)

Cetacean respiration usually happen in bouts. The most widely applied quantitative method used to analyze the structure of these bouts is the log(e)-survivorship analysis, based on the assumption that the respiratory intervals are distributed as negative exponentials. However, for the data collected from three captive Yangtze finless porpoises (Neophocaena phocaenoides asiaeorientalis), we failed to obtain a convergent result with the application of log,survivorship analysis. However, the two-Gaussian model, which was recently proposed to analyze the feeding behavior of cows, was successfully fitted to the data. According to the fitting results, the overall respiratory pattern of the captive Yangtze finless porpoises can be described as a dive with a mean duration of around 30-40 s, followed by two or three ventilations with a mean interval of approximately 9 s. The average intra-bout intervals during both active and inactive periods are constant at 7.7-9.9 s for all individuals. However, when shifting from active to inactive states, the adult male and female decrease their mean numbers of respirations per bout and average length of inter-bout respiratory intervals, while the estimates of both parameters increase for the juvenile female. It was pointed out that the two-Gaussian model might be more adequate for cetacean respiratory-bout structure analyses than the log(e)-survivorship technique.

Confinement factor and absorption loss of AlInGaN based laser diodes emitting from ultraviolet to green

Confinement factor and absorption loss of AlInGaN based multiquantum well laser diodes (LDs) were investigated by numerical simulation based on a two-dimensional waveguide model. The simulation results indicate that an increased ridge height of the waveguide structure can enhance the lateral optical confinement and reduce the threshold current. For 405 nm violet LDs, the effects of p-AlGaN cladding layer composition and thickness on confinement factor and absorption loss were analyzed. The experimental results are in good agreement with the simulation analysis. Compared to violet LD, the confinement factors of 450 nm blue LD and 530 nm green LD were much lower. Using InGaN as waveguide layers that has higher refractive index than GaN will effectively enhance the optical confinement for blue and green LDs. The LDs based on nonpolar substrate allow for thick well layers and will increase the confinement factor several times. Furthermore, the confinement factor is less sensitive to alloys composition of waveguide and cladding layers, being an advantage especially important for ultraviolet and green LDs.

Anti-Stokes photoluminescence in ZnO microcrystal

Low temperature (10 K) strong anti-Stokes photoluminescence (ASPL) of ZnO microcrystal excited by low power cw 532 nm laser is reported here. Energy upconversion of 1.1 eV is obtained in our experiment with no conventional nonlinear effect. Through the study of the normal photoluminescence and temperature dependence of ASPL we conclude that the green band luminescence in ZnO is related to deep donor to valance band transition. Using the two-step two-photon absorption model, we provide a plausible mechanism leading to the ASPL phenomenon in our experiment. (c) 2006 American Institute of Physics.