高温高压下H2O-CH4体系PVTx性质的分子动力学模拟研究

Geological fluids are important components in the earth system. To study thephysical chemistry properties and the evolution of fluid system turns out to be one of the most challenging issues in geosciences. Besides the conventional experimental approaches and theoretical or semi-theoretical modeling, molecular level computer simulation(MLCS) emerges as an alternative tool to quantificationally study the physico-chemical properties of fluid under extreme conditions in order to find out the characteristics and interaction of geological fluids in and around earth. Based on our previous study of the intermolecular potential for pure H2O and thestrict evaluation of the competitive potential models for pure CH4 and the ab initio fitting potential surface across H2O-CH4 molecules in this study, we carried out more than two thousand molecular dynamics simulations for the PVTx properties of pure CH4 and the H2O-CH4 mixtures. Comparison of 1941 simulations with experimental PVT data for pure CH4 shows an average deviation of 0.96% and a maximum deviation of 2.82%. The comparison of the results of 519 simulations of the mixtures with the experimental measurements reveals that the PVTx properties of the H2O-CH4 mixtures generally agree with the extensive experimental data with an average deviation of 0.83% and 4% in maximum, which is equivalent to the experimental uncertainty. Moreover, the maximum deviation between the experimental data and the simulation results decreases to about 2% as temperature and pressure increase,indicating that the high accuracy of the simulation is well retained in the high temperature and pressure region. After the validation of the simulation method and the intermolecular potential models, we systematically simulated the PVTx properties of this binary system from 673 K and 0.05 GPa to 2573 K and 10 GPa. In order to integrate all the simulation results and the experimental data for the calculation of thermodynamic properties, an equation of state (EOS) is developed for the H2O-CH4 system covering 673 to 2573 K and 0.01 to 10 GPa. Isochores for compositions < 4 mol% CH4 up to 773 K and 600 MPa are also determined in this thesis.

Orientation-based Continuum Damage Models for Rocks

A general formulation of the Helmholtz free energy used in thermodynamics of damage process of rocks is derived within a multi-scale framework. Such a physically-based thermodynamic state potential has a hybrid, discrete/continuum, nature in the sense tha

Discussion on the basic mathematical models of neurons - Double synaptic weight neuron in general-purpose neurocomputer, theory and application

Based on the introduction of the traditional mathematical models of neurons in general-purpose neurocomputer, a novel all-purpose mathematical model-Double synaptic weight neuron (DSWN) is presented, which can simulate all kinds of neuron architectures, including Radial-Basis-Function (RBF) and Back-propagation (BP) models, etc. At the same time, this new model is realized using hardware and implemented in the new CASSANN-II neurocomputer that can be used to form various types of neural networks with multiple mathematical models of neurons. In this paper, the flexibility of the new model has also been described in constructing neural networks and based on the theory of Biomimetic pattern recognition (BPR) and high-dimensional space covering, a recognition system of omni directionally oriented rigid objects on the horizontal surface and a face recognition system had been implemented on CASSANN-H neurocomputer. The result showed DSWN neural network has great potential in pattern recognition.

Quantum-well anisotropic forbidden transitions induced by a common-atom interface potential

A prominent effect of the interface potential (IP) [E. L. Ivchenko and A. Yu. Kaminski, Phys. Rev. B 54, 5852 (1996); O. Krebs and P. Voisin, Phys. Rev. Lett. 77, 1829 (1996)], the optical anisotropy of the forbidden transitions in quantum wells has been observed by reflectance-difference spectroscopy. Predictions by the heavy-light-hole coupling IP models are qualitatively consistent with all the observed features of the forbidden and the allowed transitions. The fact that the predicted value of the relative, transition strength, which depends on neither the IP strength nor the electric field, disagrees with the observed one indicates that coupling involving X and/or L bands may also be important. [S0163-1829(99)04227-7].

Comparison of cooling rates for hot carriers in GaAs AlAs quantum wells based on macroscopic and microscopic phonon models

By using three analytical phonon models in quantum wells-the slab model, the guided-mode model, and the improved version of the Huang-Zhu model [Phys. Rev. B 38, 13 377 (1998)], -and the phonon modes in bulk, the energy-loss rates of hot carriers due to the Frohlich potential scattering in GaAs/AlAs multiple quantum wells (MQW's) are calculated and compared to those obtained based on a microscopic dipole superlattice model. In the study, a special emphasis is put on the effects of the phonon models on the hot-carrier relaxation process when taking the hot-phonon effect into account. Our numerical results show that, the calculated energy-loss rates based on the slab model and on the improved Huang-Zhu model are almost the same when ignoring the hot-phonon effect; however, with the hot phonon effect considered, the calculated cooling rate as well as the hot phonon occupation number do depend upon the phonon models to be adopted. Out of the four analytical phonon models investigated, the improved Huang-Zhu model gives the results most close to the microscopic calculation, while the guided-mode model presents the poorest results. For hot electrons with a sheet density around 10(12)/cm(2), the slab model has been found to overestimate the hot-phonon effect by more than 40% compared to the Huang-Zhu model, and about 75% compared to the microscopic calculation in which the phonon dispersion is fully included. Our calculation also indicates that Nash's improved version [J. Lumin. 44, 315 (1989)] is necessary for evaluating the energy-loss rates in quantum wells of wider well width, because Huang-Zhu's original analytical formulas an only approximately orthogonal for optical phonons associated with small in-plane wave numbers. [S0163-1829(99)08919-5].

A new interface anisotropic potential of zinc-blende semiconductor interface induced by lattice mismatch

A new interface anisotropic potential, which is proportional to the lattice mismatch of interfaces and has no fitting parameter, has been deduced for (001) zinc-blende semiconductor interfaces. The comparison with other interface models is given for GaAs/AlAs and GaAs/InAs interfaces. The strong influence of the interface anisotropic potential on the inplane optical anisotropy of GaAs/AlGaAs low dimensional structures is demonstrated theoretically within the envelope function approximation.

Influence of the lateral confining potential on the ballistic electron transport in a quantum wire

A theoretical investigation of ballistic electron transport in a quantum wire with soft wall confinement is presented. A general method of the electron transmission calculation is proposed for structures with complicated geometries. The effects of the lateral guiding potential on ballistic transport are investigated using three soft wall confinement models and the results are compared with those obtained from the hard wall confinement approximation. It is shown that the calculated transmission coefficients are notably dependent on the lateral confining potential especially when the incident electron energy is larger than the energy of the second transverse mode. It is found that the transmission profile obtained from soft wall confinement models exhibits simpler resonance structures than that obtained from the hard wall confinement approximation. Our results suggest that only in the single-channel regime the hard wall confinement approximation can give reasonable results.

Effects of Ionizing Radiation on Three-Dimensional Human Vessel Models: Differential Effects According to Radiation Quality and Cellular Development

Little is known about the effects of space radiation on the human body. There are a number of potential chronic and acute effects, and one major target for noncarcinogenic effects is the human vasculature. Cellular stress, inflammatory response, and other radiation effects on endothelial cells may affect vascular function. This study was aimed at understanding the effects of space ionizing radiation on the formation and maintenance of capillary-like blood vessels. We used a 3D human vessel model created with human endothelial cells in a gel matrix to assess the effects of low-LET protons and high-LET iron ions. Iron ions were more damaging and caused significant reduction in the length of intact vessels in both developing and mature vessels at a dose of 80 cGy. Protons had no effect on mature vessels up to a dose of 3.2 Gy but did inhibit vessel formation at 80 cGy. Comparison with gamma radiation showed that photons had even less effect, although, as with protons, developing vessels were more sensitive. Apoptosis assays showed that inhibition of vessel development or deterioration of mature vessels was not due to cell death by apoptosis even in the case of iron ions. These are the first data to show the effects of radiation with varying linear energy transfer on a human vessel model. (C) 2011 In Radiation Research Society

Surface pigments,algal biomass profiles,and potential production of the euphotic layer:Relationships reinvestigated in view of remote-sensing applications

Maps of surface chlorophyllous pigment (Chl a + Pheo a) are currently produced from ocean color sensors. Transforming such maps into maps of primary production can be reliably done only by using light-production models in conjuction with additional information about the column-integrated pigment content and its vertical distribution. As a preliminary effort in this direction. $\ticksim 4,000$ vertical profiles pigment (Chl a + Pheo a) determined only in oceanic Case 1 waters have been statistically analyzed. They were scaled according to dimensionless depths (actual depth divided by the depth of the euphotic layer, $Z_e$) and expressed as dimensionless concentrations (actual concentration divided by the mean concentration within the euphotic layer). The depth $Z_e$ generally unknown, was computed with a previously develop bio-optical model. Highly sifnificant relationships were found allowing $\langle C \rangle_tot$, the pigment content of the euphotic layer, to be inferred from the surface concentration, $\bar C_pd$, observed within the layer of one penetration depth. According to their $\bar C_pd$ values (ranging from $0.01 to > 10 mg m^-3$), we categorized the profiles into seven trophic situations and computed a mean vertical profile for each. Between a quasi-uniform profile in eutrophic waters and a profile with a strong deep maximum in oligotrophic waters, the shape evolves rather regularly. The wellmixed cold waters, essentially in the Antarctic zone, have been separately examined. On average, their profiles are featureless, without deep maxima, whatever their trophic state. Averaged values their profiles are featureless, without deep maxima, whatever their trophic state. Averaged values their profiles are featureless, without deep maxima, whatever their trophic state. Averaged values of $ρ$, the ratio of Chl a tp (Chl a + Pheo a), have also been obtained for each trophic category. The energy stored by photosynthesizing algae, once normalized with respect to the integrated chlorophyll biomass $\langle C \rangle _tot $ is proportional to the available photosythetic energy at the surface via a parameter $ψ∗$ which is the cross-section for photosynthesis per unit of areal chlorophyll. By tanking advantage of the relative stability of $ψ∗.$ we can compute primary production from ocean color data acquired from space. For such a computation, inputs are the irradiance field at the ocean surface, the "surface" pigment from which $\langle C \rangle _tot$ can be derived, the mean $ρ value pertinent to the trophic situation as depicted by the $\bar C_pd or $\langle C \rangle _tot$ values, and the cross-section $ψ∗$. Instead of a contant $ψ∗.$ value, the mean profiles can be used; they allow the climatological field of the $ψ∗.$ parameter to be adjusted through the parallel use of a spectral light-production model.

Synthesized oversulphated, acetylated and benzoylated derivatives of fucoidan extracted from Laminaria japonica and their potential antioxidant activity in vitro

Three sulphated polysaccharide derivatives (oversulphated, acetylated and benzoylated fucoidan) were successfully synthesized, and their antioxidant activities were investigated employing various established in vitro systems. A novel catalyst N-bromosuccinimide (NBS) was used in acetylation and benzoylation reaction, and the degree of acetylation was evaluated using IR and NMR spectra. Both fucoidan derivatives possessed considerable antioxidant activity, and had stronger antioxidant ability than fucoidan in certain tests. The benzoylated fucoidan showed strongest superoxide and hydroxyl radical scavenging activity, however, the acetylated fucoidan exhibited strongest activity on scavenging DPPH radical and reducing power. Available data obtained with in vitro models suggested that substituted groups of fucoidan played an important role on antioxidant activity. The mechanism on the antioxidant activity of sulphonyl, acetyl and benzoyl group is different. (C) 2008 Elsevier Ltd. All rights reserved.

Preparation of high-molecular weight and high-sulfate content chitosans and their potential antioxidant activity in vitro

The influence of molecular weight and substitution degree of sulfated polysaccharides on their biological activity is considered in majority of works involving the anticoagulant or antiviral properties of these substances. Therefore, the present paper describes the effect of preparation conditions of sulfated chitosans on their molecular weight and sulfur content, such as different reaction time, acid solvent and temperature. Foregoing literature expounded the action of dichloroacetic acid (DCAA) as acid solvent in homogeneous reaction. However, DCAA is expensive and noxious, therefore, in the present paper cheap and non-noxious formic acid (88%) was in place of DCAA. Furthermore, during reaction formic acid was not dehydrated. Under formic acid we obtained the satisfying results that was higher yield and equivalent sulfur contents compared to DCAA. IR and C-13 NMR spectrums proved the structure of the resultant obtained under formic acid or DCAA to be same. Now, it has not been reported for formic acid as acid solvent in homogeneous reaction of chitosan sulfatation. In this present paper, we also determined antioxidant activity of high-molecular weight and high-sulfate-content chitosans (HCTS). The results showed that HCTS could scavenge superoxide and hydroxyl radical. Its IC50 is 0.012 and 3.269 mg/mL, respectively. It had obviously reducing power and slight chelating activity. The data obtained in in vitro models clearly establish the antioxidant potency of HCTS. It is a potential antioxidant in vitro. (C) 2005 Elsevier Ltd. All rights reserved.