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.

Calculating the equation of state parameters and predicting the spinodal curve of isotactic polypropylene/poly(ethylene-co-octene) blend by molecular dynamics simulations combined with Sanchez-Lacombe lattice fluid theory

Molecular dynamics simulations are adopted to calculate the equation of state characteristic parameters P*, rho*, and T* of isotactic polypropylene (iPP) and poly(ethylene-co-octene) (PEOC), which can be further used in the Sanchez-Lacombe lattice fluid theory (SLLFT) to describe the respective physical properties. The calculated T* is a function of the temperature, which was also found in the literature. To solve this problem, we propose a Boltzmann fitting of the data and obtain T* at the high-temperature limit. With these characteristic parameters, the pressure-volume-temperature (PVT) data of iPP and PEOC are predicted by the SLLFT equation of state. To justify the correctness of our results, we also obtain the PVT data for iPP and PEOC by experiments. Good agreement is found between the two sets of data. By integrating the Euler-Lagrange equation and the Cahn-Hilliard relation, we predict the density profiles and the surface tensions for iPP and PEOC, respectively. Furthermore, a recursive method is proposed to obtain the characteristic interaction energy parameter between iPP and PEOC. This method, which does not require fitting to the experimental phase equilibrium data, suggests an alternative way to predict the phase diagrams that are not easily obtained in experiments.

Complex potentials and singular integral equation for curve crack problem in antiplane elasticity

Four types of the fundamental complex potential in antiplane elasticity are introduced: (a) a point dislocation, (b) a concentrated force, (c) a dislocation doublet and (d) a concentrated force doublet. It is proven that if the axis of the concentrated force doublet is perpendicular to the direction of the dislocation doublet, the relevant complex potentials are equivalent. Using the obtained complex potentials, a singular integral equation for the curve crack problem is introduced. Some particular features of the obtained singular integral equation are discussed, and numerical solutions and examples are given.

Ab initio pair potentials at metal-ceramic interfaces

A systematic approach is proposed to obtain the interfacial interatomic potentials. By inverting ab initio adhesive energy curves for the metal-MgO ceramic interfaces, We derive interfacial potentials between Ag and O2-, Ag and Mg2+, Al and O2-, Al and Mg2+. The interfacial potentials, obtained from this method, demonstrate general features of bondings between metal atoms and ceramic ions.

Quantum and variational monte-carlo interaction potentials for li2 (x1-sigma-g+)

Optimized trial functions are used in quantum Monte Carlo and variational Monte Carlo calculations of the Li₂(X ¹Σ⁺_g) potential curve. The trial functions used are a product of a Slater determinant of molecular orbitals multiplied by correlation functions of electron—nuclear and electron—electron separation. The parameters of the determinant and correlation functions are optimized simultaneously by reducing the deviations of the local energy E_L (E_L  Ψ⁻¹_THΨ_T, where Ψ_T denotes a trial function) over a fixed sample. At the equilibrium separation, the variational Monte Carlo and quantum Monte Carlo methods recover 68% and 98% of the correlation energy, respectively. At other points on the curves, these methods yield similar accuracies.

Differential amplitude modulation of auditory evoked cortical potentials associated with brain state in the freely moving rhesus monkey

We simultaneously recorded auditory evoked potentials (AEP) from the temporal cortex (TCx), the dorsolateral prefrontal cortex (dPFCx) and the parietal cortex (PCx) in the freely moving rhesus monkey to investigate state-dependent changes of the AEP. AEPs obtained during passive wakefulness, active wakefulness (AW), slow wave sleep and rapid-eye-movement sleep (REM) were compared. Results showed that AEP from all three cerebral areas were modulated by brain states. However, the amplitude of AEP from dPFCx and PCx significantly appeared greater attenuation than that from the TCx during AW and REM. These results indicate that the modulation of brain state on AEP from all three cerebral areas investigated is not uniform, which suggests that different cerebral areas have differential functional contributions during sleep-wake cycle. (C) 2002 Elsevier Science Ireland Ltd.. All rights reserved.

Assessing functioning of the prefrontal cortical subregions with auditory evoked potentials in sleep-wake cycle

Our previously observations showed that the amplitude of cortical evoked potentials to irrelevant auditory stimulus (probe) recorded from several different cerebral areas was differentially modulated by brain states. At present study, we simultaneously re

AuditoI．y eVoked potentials recorded in monkeys with hallucinatory—like benaVlorS lndUCed DV brom0CnDnne

澳隐亭及多巴胺受体D2激动剂会影响除人以外其它灵长类动物的一系列行为，特别是与运动和 心理活动相关的行为，比如动物会表现出抑制性行为及幻觉样行为。除药物外，快速眼动睡眠(REM)机制的紊 乱也可导致幻觉。打乱清醒、REM及非快速眼动睡眠(NREM)的规律可引起一系列精神病症状。方法当动物 处于清醒，NREM和REM及药物导致的类精神病状态时，同时记录五个皮层脑区的听觉诱发电位，从而研究 对比不同状态下听觉诱发电位的变化。结果在幻觉状态及REM期，前额叶背外侧皮层记录到的潜伏期为250 ms的诱发电位成分出现波峰到基线的相位翻转(PBA250)，说明幻觉状态及REM在前额叶背外侧皮层有类似的调 节机制。结论在前额叶背外侧皮层记录到的N250可以用来判断幻觉样行为是否出现，这表明前额叶背外侧皮 层可能同幻觉样行为最相关。

Seasonal Variations in Chlorophyll a Concentrations in Relation to Potentials of Sediment Phosphate Release by Different Mechanisms in a Large Chinese Shallow Eutrophic Lake (Lake Taihu)

The relationship between chlorophyll a and fractionation of sediment phosphorus, inorganic phosphate-solubilizing bacteria (IPB), and organic phosphate-mineralizing bacteria (OPB) was evaluated in a large Chinese shallow eutrophic lake (Lake Taihu) and its embayment (Wuli Bay). At the three study sites, the increase of chlorophyll a concentrations in April paralleled those of the iron bound phosphate accounting for major portion of sediment inorganic phosphate, and in June significantly higher OPB and IPB numbers (especially OPB) in sediment were main contributors to the peaks of chlorophyll a concentration. Even though IPB peaked from February to June, it should serve as an unimportant P source due to the irrelevancy with chlorophyll a and soluble reactive phosphorus (SRP). By contrast, at the other site in the embayment, the calcium-bound phosphate was predominant and solid, which was difficult to be released, and neither IPB nor OPB were detectable in the sediment, indicating weak potential for phosphorus release from the sediment, which was reflected in the small seasonal variation in SRP concentration in water column. Hence, the extents to which the three general mechanisms behind phosphate release from sediment (desorption of iron bound phosphate, solubilization by IPB and enzymatic hydrolysis by OPB) operated were different depending on seasons and sites in Lake Taihu, they may jointly drive phosphate release and accelerate the eutrophication processes.

Characterization of a highly conserved microsatellite marker with utility potentials in cyprinid fishes

A microsatellite locus, MFW1, originating from common carp is highly conserved in flanking nucleotides but variable in repeat length in some fishes from different families of the Cypriniformes. This orthologous locus is polymorphic in approximately 58% of the species tested in the order and is inherited by Mendelian law. It proved to be a potentially good marker in population genetics and in the cyprinid species-breeding programme in which no microsatellite markers were available.

Singlet-triplet transition in quantum dots confined by triangular and bowl-like potentials: the effect of electric fields

We theoretically investigate the energy spectra of two-electron two-dimensional (2e 2D) quantum dots (QDs) confined by triangular potentials and bowl-like potentials in a magnetic field by exact diagonalization in the framework of effective mass theory. An in-plane electric field is,found to contribute to the singlet-triplet transition of the ground state of the 2e 2D QDs confined by triangular or bowl-like potentials in a perpendicular magnetic field. The stronger the in-plane electric field, the smaller the magnetic field for the total spin of the ground states in the dot systems to change from S = 0 to S = 1. However, the influence of an in-plane electric field on the singlet-triplet transition of the ground state of two electrons in a triangular QD modulated by a perpendicular magnetic field is quite small because the triangular potential just deviates from the harmonic potential well slightly. We End that the strength of the perpendicular magnetic field needed for the spin singlet-triplet transition of the ground state of the QD confined by a bowl-like potential is reduced drastically by applying an in-plane electric field.

The strain distributions and carrier's confining potentials of self-organized InAs/GaAs quantum dot

On the basis of the finite element approach, we systematically investigated the strain field distribution of conical-shaped InAs/GaAs self-organized quantum dot using the two-dimensional axis-symmetric model. The normal strain, the hydrostatic strain and the biaxial strain components along the center axis path of the quantum dots are analyzed. The dependence of these strain components on volume, height-over-base ratio and cap layer (covered by cap layer or uncovered quantum dot) is investigated for the quantum grown on the (001) substrate. The dependence of the carriers' confining potentials on the three circumstances discussed above is also calculated in the framework of eight-band k (.) p theory. The numerical results are in good agreement with the experimental data of published literature.