An Enhanced Particle Swarm Optimization Algorithm

Particle Swarm Optimization (PSO) algorithm is often used for finding optimal solution, but it easily entraps into the local extremum in later evolution period. Based on improved chaos searching strategy, an enhanced particle swarm optimization algorithm is proposed in this study. When particles get into the local extremum, they are activated by chaos search strategy, where the chaos search area is controlled in the neighborhood of current optimal solution by reducing search area of variables. The new algorithm not only gets rid of the local extremum effectively but also enhances the precision of convergence significantly. Experiment results show that the proposed algorithm is better than standard PSO algorithm in both precision and stability.

1ST PRINCIPLE CALCULATIONS OF QUASI-PARTICLE ENERGIES FOR BAND STRUCTURES OF SI AND GAAS

We have applied the Green function theory in GW approximation to calculate the quasiparticle energies for semiconductors Si and GaAs. Good agreements of the calculated excitation energies and fundamental energy gaps with the experimental band structures were achieved. We obtained the calculated fundamental gaps of Si and GaAs to be 1.22 and 1.42 eV in comparison to the experimental values of 1.17 and 1.52 eV, respectively. Ab initio pseudopotential method has been used to generate basis wavefunctions and charge densities for calculating dielectric matrix elements and electron self-energies.

1ST-PRINCIPLES CALCULATIONS FOR QUASI-PARTICLE ENERGIES OF GAP AND GAAS

We have applied the Green-function method in the GW approximation to calculate quasiparticle energies for the semiconductors GaP and GaAs. Good agreement between the calculated excitation energies and the experimental results was achieved. We obtained calculated direct band gaps of GaP and GaAs of 2.93 and 1.42 eV, respectively, in comparison with the experimental values of 2.90 and 1.52 eV, respectively. An ab initio pseudopotential method has been used to generate basis wave functions and charge densities for calculating the dielectric matrix elements and self-enegies. To evaluate the dynamical effects of the screened interaction, the generalized-plasma-pole model has been utilized to extend the dielectric matrix elements from static results to finite frequencies. We presen the calculated quasiparticle energies at various high-symmetry points of the Brillouin zone and compare them with the experimental results and other calculations.

1ST PRINCIPLE CALCULATIONS OF QUASI-PARTICLE ENERGIES FOR BAND STRUCTURES OF SEMICONDUCTORS

We successfully applied the Green function theory in GW approximation to calculate the quasiparticle energies for semiconductors Si and GaAs. Ab initio pseudopotential method was adopted to generate basis wavefunctions and charge densities for calculating dielectric matrix elements and electron self-energies. To evaluate dynamical effects of screened interaction, GPP model was utilized to extend dieletric matrix elements from static results to finite frequencies. We give a full account of the theoretical background and the technical details for the first principle pseudopotential calculations of quasiparticle energies in semiconductors and insulators. Careful analyses are given for the effective and accurate evaluations of dielectric matrix elements and quasiparticle self-energies by using the symmetry properties of basis wavefunctions and eigenenergies. Good agreements between the calculated excitation energies and fundamental energy gaps and the experimental band structures were achieved.

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.

Ignition of single coal particle in a hot furnace under normal- and micro-gravity condition

An experimental study on ignition and combustion of single particles was conducted at normal gravity (1-g) and microgravity (l-g) for three high volatile coals with initial diameter of 1.5 and 2.0 mm, respectively. The non-intrusive twin-color pyrometry method was used to retrieve the surface temperature of the coal particle through processing the images taken by a color CCD camera. At the same time, a mathematical model considering thermal conduction inside the coal particle was developed to simulate the ignition process. Both experiments and modeling found that ignition occurred homogeneously at the beginning and then heterogeneously for the testing coal particles burning at l-g. Experimental results confirmed that ignition temperature decreased with increasing volatile content and increasing particle size. However, contradicted to previous studies, this study found that for a given coal with certain particle size, ignition temperature was about 50–80 K lower at l-g than that at 1-g. The model predictions agreed well with the l-g experimental data on ignition temperature. The criterion that the temperature gradient in the space away from the particle surface equaled to zero was validated to determine the commence of homogeneous ignition. Thermal conduction inside the particle could have a noticeable effect for determining the ignition temperature. With the consideration of thermal conduction, the critical size for the phase transient from homogeneous to heterogeneous is about 700 lm at ambient temperature 1500 K and oxygen concentration 0.23. 2009 The Combustion Institute. Published by Elsevier Inc. All rights reserved.