Quantum computation using artificial molecules

Two kinds of quantum computation systems using artificial molecules: quantum computer and quantum analog computer are described. The artificial molecule consists of two or three coupled quantum dots stacked along z direction and one single electron, In quantum computer, one-qubit and two-qubit gates are constructed by one molecule and two molecules, respectively. The coupling between two qubits in a quantum gate can be controlled by thin film electrodes. We also constructed a quantum analog computer by designing a three-dot molecule network and mapping a graph 3-colorability problem onto the network. The ground-state configuration of the single electrons in the network corresponds to one of the problem solutions, We numerically study the operations of the two kinds of the quantum computers and demonstrate that they quantum gates can perform the quantum computation and solve complex problems.

Ultrafast dynamics of dye molecules in solution as a function of temperature

Femtosecond time-resolved studies using fluorescence depletion spectroscopy were performed on Rhodamine 700 in acetone solution and on Oxazine 750 in acetone and formamide solutions at different temperatures. The experimental curves that include both fast and slow processes have been fitted using a biexponential function. Time constants of the fast process, which corresponds to the intramolecular vibrational redistribution (IVR) of solute molecules, range from 300 to 420 fs and increase linearly as the temperature of the environment decreases. The difference of the average vibrational energy of solute molecules in the ground state at different temperatures is a possible reason that induces this IVR time-constant temperature dependence. However, the time constants of the slow process, which corresponds to the energy transfer from vibrational hot solute molecules to the surroundings occurred on a time scale of 1-50 ps, changed dramatically at lower temperature, nonlinearly increasing with the decrease of temperature. Because of the C-H...O hydrogen-bond between acetone molecules, it is more reasonable that acetone molecules start to be associated, which can influence the energy transfer between dye molecules and acetone molecules efficiently, even at temperatures far over the freezing point.

Orientation and alignment of reagent molecules by two-photon excitation

The expressions used for describing the angular distribution of oriented and aligned reagent molecules are derived. The algebraic forms of orientation and alignment parameters of molecules in the excited states are obtained for two-photon excitation. The reagent molecules after absorbing two-photon may produce the higher order orientation and alignment than doing one-photon. (C) 2002 Elsevier Science B.V. All rights reserved.

Ultrafast vibrational and thermal relaxation of dye molecules in solutions

Intra- and intermolecular relaxations of dye molecules are studied after the excitation to the high-lying excited states by a femtosecond laser pulse, using femtosecond time-resolved stimulated emission pumping fluorescence depletion spectroscopy (FS TR SEP FD). The biexponential decays indicate a rapid intramolecular vibrational redistribution (IVR) depopulation followed by a slower process, which was contributed by the energy transfer to the solvents and the solvation of the excited solutes. The time constants of IVR in both oxazine 750 and rhodamine 700 are at the 290-360 fs range, which are insensitive to the characters of solvents. The solvation of the excited solutes and the cooling of the hot solute molecules by collisional energy transfer to the surrounding takes place in the several picoseconds that strongly depend on the properties of solvents. The difference of Lewis basicity and states density of solvents is a possible reason to explain this solvent dependence. The more basic the solvent is, which means the more interaction between the solute and the neighboring solvent shell, the more rapid the intermolecular vibrational excess energy transfer from the solute to the surroundings and the solvation of the solutes are. The higher the states density of the solvent is, the more favorable the energy transfer between the solute and solvent molecules is.

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.

Controlling the orientation and alignment of reagent molecules by a polarized laser

The expressions used for controlling the alignment and orientation of reagent molecules are derived. The problem to the control of the orientation and alignment of reagent molecules by the polarization direction and propagation direction of laser is discussed.

A method for the analysis of low-mass molecules by MALDI-TOF mass spectrometry

We report a novel method termed matrix suppressed laser desorption/ionization to improve the analysis of low-mass molecules by MALDI-TOF mass spectrometry. In this method, the surfactant of cetrimonium bromide (CTAB) is added to the conventional matrix of alpha-cyano-4-hydroxycinnamic acid solution to prepare the MALDI samples. During the MALDI process, the presence of CTAB could substantially or even completely suppress the matrix-related ion background. As a result, very clean mass spectra can be routinely obtained in the low-mass range. In addition, the presence of CTAB can significantly improve the mass resolution of low-mass molecules. It is seen that high-quality spectra were routinely obtained at a matrix/CTAB ratio of 1000:1. This method has been successfully used to analyze a variety of low-mass molecules.

基于HLA的仿真模型管理方法研究

“仿真是一种基于模型的活动”，任何仿真系统都不能离开模型的支持，如果每次开发新的系统都要重新建立模型，费时费力。随着仿真系统的日益复杂，导致仿真模型的结构也日趋复杂，模型管理亦日趋繁琐。因此，研究一种有效的模型管理方法，对于方便模型重用，提高开发效率有着重要的意义。实现对模型的有效管理，首先需要明确管理对象，然后把模型有条理的分类并且规范的描述出来，最后把模型存储在数据库中，供用户重用。论文首先在HLA联邦开发执行过程的基础上，分析和完善了HLA仿真建模体系，明确了HLA仿真中模型的层次；然后总结了现有的模型分类方法，从方便模型统一管理的角度，提出了一种可扩展的模型分类方法；引入了元数据和XML技术，实现了对模型的规范化描述；根据课题研究目的，提出了仿真模型管理系统的设计目标，并设计了系统的体系结构、功能模块和数据结构；最后，综合应用数据库、VC++等技术，实现了模型存储、模型的增、删、改、查以及用户管理等功能，实现了对于模型的统一管理。

Molecular dynamics study on the phase diagrams of linear and branched chain molecules

The particle transfer molecular dynamics is used to study the phase equilibria of linear and branched chain molecules. The scaling of the critical temperature versus chain length is obtained and the critical densities are found to decrease with increasing chain length, which are in agreement with the results of experiment and theory. The phase diagrams of the linear and the branched chain molecules nearly overlap with each other. Moreover, the radial distribution functions of linear and branched chain molecules in gas phase are very similar, but in the liquid phase, they are different for different kinds of chains.