How does solvent molecular size affect the microscopic structure in polymer solutions?

Monte Carlo simulation has been used to investigate the effects of linear solvent molecular size on polymer chain conformation in solutions. Increasing the solvent molecular size leads to shrinkage of the polymer chains and increase of the critical overlap concentrations. The root-mean-square radius of gyration of polymer chains (R-g) is less sensitive to the variation of polymer concentration in solutions of larger solvent molecules. In addition, the dependency of R-g on polymer concentration under normal solvent conditions and solvent molecular size is in good agreement with scaling laws. When the solvent molecular size approaches the ideal end-to-end distance of the polymer chain, an extra aggregation of polymer chains occurs, and the solvent becomes the so-called medium-sized solvent. When the size of solvent molecules is smaller than the medium size, the polymer chains are swollen or partially swollen. However, when the size of solvent molecules is larger than the medium size, the polymer coils shrink and segregate, enwrapped by the large solvent molecules.

Numerical simulation of mesoscopic mechanical behaviors of gradual multi-fiber-reinforced polymer matrix composites

To simulate the deformation and the fracture of gradual multi-fiber-reinforced matrix composites, a numerical simulation method for the mesoscopic mechanical behaviors was developed on the basis of the finite element and the Monte Carlo methods. The results indicate that the strength of a composite increases if the variability of statistical fiber strengths is decreased.

In-situ microscopic FT-IR spectroelectrochemical investigation of polythiophene film modified electrode

A polythiophene film was electrochemically deposited on a Pt micro-plate electrode and investigated by cyclic voltammetry and in-situ reflection microscopic FTIR spectroscopy. The FTIR analysis showed that the electropolymerization of thiophene on the Pt surface was affected Lv the surface adsorption processes of thiophene molecules. Two adsorption modes were identified. Two structure models of the polythiophene chain were observed simultaneously. It was proposed that the good conductibility of the polythiophene film was originated from a co-vibratory equilibrium of the link part of model I and model II.

Cure processing modeling and cure cycle simulation of epoxy-terminated poly(phenylene ether ketone) .2. Chemorheological modeling

Chemorheology and corresponding models for an epoxy-terminated poly(phenylene ether ketone) (E-PEK) and 4,4'-diaminodiphenyl sulfone (DDS) system were investigated using a differential scanning calorimeter (DSC) and a cone-and-plate rheometer. For this system, the reported four-parameter chemorheological model and modified WLF chemorheological model can only be used in an isothermal or nonisothermal process, respectively. In order to predict the resin viscosity variation during a stepwise temperature cure cycle actually used, a new model based on the combination of the four-parameter model and the modified WLF model was developed. The combined model can predict the resin viscosity variation during a stepwise temperature cure cycle more accurately than the above two models. In order to simplify the establishment of this model, a new five-parameter chemorheological model was then developed. The parameters in this five-parameter model can be determined through very few rheology and DSC experiments. This model is practicable to describe the resin viscosity variation for isothermal, nonisothermal, or stepwise temperature cure cycles accurately. The five-parameter chemorheological model has also successfully been used in the E-PEK systems with two other curing agents, i.e., the diamine curing agent with the addition of a boron trifluride monoethylamine (BF3-MEA) accelerator and an anhydride curing agent (hexahydrophthalic acid anhydride). (C) 1997 John Wiley & Sons, Inc.

Simulation of the ocean surface mixed layer under the wave breaking

A one-dimensional mixed-layer model, including a Mellor-Yamada level 2.5 turbulence closure scheme, was implemented to investigate the dynamical and thermal structures of the ocean surface mixed layer in the northern South China Sea. The turbulent kinetic energy released through wave breaking was incorporated into the model as a source of energy at the ocean surface, and the influence of the breaking waves on the mixed layer was studied. The numerical simulations show that the simulated SST is overestimated in summer without the breaking waves. However, the cooler SST is simulated when the effect of the breaking waves is considered, the corresponding discrepancy with the observed data decreases up to 20% and the MLD calculated averagely deepens 3.8 m. Owing to the wave-enhanced turbulence mixing in the summertime, the stratification at the bottom of the mixed layer was modified and the temperature gradient spread throughout the whole thermocline compared with the concentrated distribution without wave breaking.

Simulation of barotropic and baroclinic tides in the South China Sea

The four leading tidal constituents M-2, S-2, K-1 and O-1 in the South China Sea are simulated by using POM. The model is forced with tide-generating potential and four leading tidal constituents at the open boundary. In order to simulate more exactly, TOPEX/Poseidon altimeter data are assimilated into the model and the open boundary is optimized. The computed co-tidal charts for M-2 and K-1 constituents are generally consistent with previous results in this region. The numerical simulation shows that energetic internal tides are generated over the bottom topography such as the Dongsha Islands, the Xisha Islands, the Zhongsha Islands, the Nansba Islands and the Luzon Strait.

Numerical Simulation of Waves Generated by Seafloor Movements

Waves generated by vertical seafloor movements are simulated by use of a fully nonlinear two-dimensional numerical wave tank. In the source region, the seafloor lifts to a designated height by a generation function. The numerical tests show that file linear theory is only valid for estimating the wave behaviors induced by the seafloor movements with a small amplitude, and the fully nonlinear numerical model should be adopted in the simulation of the wave generation by the large amplitude seafloor movements. Without the background surface waves, many numerical tests on the stable maximum elevations eta(max)(0) are carried out by both the linear theory and the fully nonlinear model. The results of two models are compared and analyzed. For the fully nonlinear model, the influences of the amplitudes and the horizontal lengths on eta(max)(0) are stronger than that of the characteristic duration times. Furthermore, results reveal that there are significant differences between the linear theory and the fully nonlinear model. When the influences of the background surface waves are considered, the corresponding numerical analyses reveal that with the fully nonlinear model the eta(max)(0) near-linearly varies with the wave amplitudes of the surface waves, and the eta(max)(0) has significant dependences on the wave lengths and the wave phases of the surface waves. In addition, the differences between the linear theory and the fully nonlinear model are still obvious, aid these differences are significantly affected by The wave parameters of the background surface waves, such as the wave amplitude, the wave length and the wave phase.

孤岛油田油藏动态模型和开发环境及剩余油分布

This paper is an important part of the national "863" topic :"Reservoir dynamic model, the development environment and the forecast of remaining oil". In this paper, multi-theory, method and technology are synthesized, and sufficiently use the computer method. We use unifies of qualitative and quota, unifies of macroscopic and microscopic, unifies of dynamic and quiescent description of reservoir, unifies of comprehensive research about reservoir and physical mathematical simulation, unifies of three-dimensional and four-dimensional description of reservoir to research the reservoir of channel sand in Gudao oilfield. and we do some research about the last 10 years of the more than 30 year high pressure water injection and polymer water flooding development, dynamic changes and geologic hazard of reservoir fluid field. It discloses the distribution, genesis and controlling factors. The main innovation achievement and the understanding are: we built-up the framework of the strata and structure, and found genetic type, spatial distribution and aeolotropism of the upper Guantao member. We form the macroscopic and microscopic reservoir model of dynamic evolution, disclose the character, distribution of the macroscopic and microscopic parameter，and the relationship with remaining oil. Next we built-up the model about hydrosialite, and find the styles, group of styles, formation mechanism and controlling factors of the reservoir, disclose the affection of the hydrosialite to remaining oil, pollution of the production environment of oilfield and geologic hazard. The geologic hazards are classified to 8 styles first time, and we disclose the character, distribution law, formation mechanism and controlling factors of the geologic hazard. We built-up the model of the distribution of remaining oil in different periods of Gudao oilfield, and disclose the macroscopic and microscopic formation mechanism of remaining oil in different periods, forecast the distribution of the mobile remaining oil, and find that the main cause of the dynamic evolution of all the sub-models of reservoir fluid field is the geologic process of the reservoir development hydrodynamic force. We develop the reservoir fluid field, research of environment disaster and the description about the support theory, method and technology. The use of this theory in Gudao oilfield has obtained very good economic efficiency, and deepened and develops development geology about the continental facies fault-trough basin, and theory of geologic hazard.

油藏动态模型和剩余油分布模式

This paper belong to national "973" technological project undertaken by Shengli Oilfield. Work area is composed of turbidite reservoir of S212 and delta reservoir of S283 of Sheng2 unit in Shengtuo Oilfield that has a 36 years water injection development history. Change of the macroscopic, microscopic and filterational parameters and its mechanism have been studied in the 4 water-cut stages i.e. the primary, moderate, high and supper-high stage by using multi-disciplinary theories and approaches, computer techniques and physical simulation comprehensively. Dynamic reservoir models to different water-cut stages have been established. The study of forming mechanism and distribution of residual oil revealed the main types and spatial distribution of residual oil in different water-cut stages and the distribution mode has also been built up. Macroscopic, microscopic and filterational parameters selecting principle, optimizing and selecting standard, matching standard and laws and related database of various dynamic parameters in different water-cut stages have been established, which laid good basis for revealing reservoir macroscopic, microscopic and filterational parameters' dynamic change and residual oil distribution. The study indicated that in general, the macroscopic, microscopic and filterational parameters will slowly increase and become better in both shallow turbidite and delta reservoirs with the increasing of water cut, but different reservoirs have their own characteristics and change laws. Parameters of I~2 unit, whose petrophysical properties are better, increase more quickly than 8~3, whose petrophysical properties are more unfavorable. The changes was relatively quickly in high water-cut stage, while relatively slowly from primary to moderate and from high to supper-high water-cut stage. This paper firstly put forward that reservoir macroscopic, microscopic and filterational parameters are controlled by dynamic geological function of reservoir fluid, which is considered the major reason of reservoir parameters' dynamic changes and residual oil formation and distribution during reservoir development. Physical simulation of filterational parameters verified that forming mechanism and distribution of residual oil in different water-cut stages are also controlled by dynamic geological function of reservoir fluid. The idea of fluid geological function during reservoir development developed the theory of development geology, and has important practical values. This paper firstly constructed dynamic geological and mathematical models and five modes of residual oil distribution in Shengtuo Oilfield, and achieved four-dimensional forecast of residual oil distribution in different watercut stages. Dynamic changes and mechanism of macroscopic, microscopic and fliterational parameters of reservoir and their change process have been revealed. Forecast of residual oil distribution has been achieved by computers. This paper established the related theories, approaches and techniques for residual oil study, characterization and in different water-cut stages, and realized dynamic forecast of residual oil. It gained remarkable economic benefit and social effect in guiding field development. These theories and techniques had important meaningfulness for residual oil prediction in the terrestrial faulted basins not only in Shengli Oilfield but also in the east of China. Furthermore, this study has developed the theory of development geology.

Qualitative Circuit Models in Failure Analysis Reasoning

Lee M.H., Qualitative Circuit Models in Failure Analysis Reasoning, AI Journal. vol 111, pp239-276.1999.

A Network for Learning Kinematics with Application to Human Reaching Models

A model for self-organization of the coordinate transformations required for spatial reaching is presented. During a motor babbling phase, a mapping from spatial coordinate directions to joint motion directions is learned. After learning, the model is able to produce straight-line spatial velocity trajectories with characteristic bell-shaped spatial velocity profiles, as observed in human reaches. Simulation results are presented for transverse plane reaching using a two degree-of-freedom arm.

A simulation-based design method to transfer surface mount RF system to flip-chip die implementation

The flip-chip technology is a high chip density solution to meet the demand for very large scale integration design. For wireless sensor node or some similar RF applications, due to the growing requirements for the wearable and implantable implementations, flip-chip appears to be a leading technology to realize the integration and miniaturization. In this paper, flip-chip is considered as part of the whole system to affect the RF performance. A simulation based design is presented to transfer the surface mount PCB board to the flip-chip die package for the RF applications. Models are built by Q3D Extractor to extract the equivalent circuit based on the parasitic parameters of the interconnections, for both bare die and wire-bonding technologies. All the parameters and the PCB layout and stack-up are then modeled in the essential parts' design of the flip-chip RF circuit. By implementing simulation and optimization, a flip-chip package is re-designed by the parameters given by simulation sweep. Experimental results fit the simulation well for the comparison between pre-optimization and post-optimization of the bare die package's return loss performance. This design method could generally be used to transfer any surface mount PCB to flip-chip package for the RF systems or to predict the RF specifications of a RF system using the flip-chip technology.

Simulation chamber studies of the atmospheric degradation of naphthalene, 1-nitronaphthalene and phthaldialdehyde

A detailed series of simulation chamber experiments has been performed on the atmospheric degradation pathways of the primary air pollutant naphthalene and two of its photooxidation products, phthaldialdehyde and 1-nitronaphthalene. The measured yields of secondary organic aerosol (SOA) arising from the photooxidation of naphthalene varied from 6-20%, depending on the concentrations of naphthalene and nitrogen oxides as well as relative humidity. A range of carbonyls, nitro-compounds, phenols and carboxylic acids were identified among the gas- and particle-phase products. On-line analysis of the chemical composition of naphthalene SOA was performed using aerosol time-of-flight mass spectrometry (ATOFMS) for the first time. The results indicate that enhanced formation of carboxylic acids may contribute to the observed increase in SOA yields at higher relative humidity. The photolysis of phthaldialdehyde and 1-nitronaphthalene was investigated using natural light at the European Photoreactor (EUPHORE) in Valencia, Spain. The photolysis rate coefficients were measured directly and used to confirm that photolysis is the major atmospheric loss process for these compounds. For phthaldialdehyde, the main gas-phase products were phthalide and phthalic anhydride. SOA yields in the range 2-11% were observed, with phthalic acid and dihydroxyphthalic acid identified among the particle phase products. The photolysis of 1-nitronaphthalene yielded nitric oxide and a naphthoxy radical which reacted to form several products. SOA yields in the range 57-71% were observed, with 1,4-naphthoquinone, 1-naphthol and 1,4-naphthalenediol identified in the particle phase. On-line analysis of the SOA generated in an indoor chamber using ATOFMS provided evidence for the formation of high-molecular-weight products. Further investigations revealed that these products are oxygenated polycyclic compounds most likely produced from the dimerization of naphthoxy radicals. These results of this work indicate that naphthalene is a potentially large source of SOA in urban areas and should be included in atmospheric models. The kinetic and mechanistic information could be combined with existing literature data to produce an overall degradation mechanism for naphthalene suitable for inclusion in photochemical models that are used to predict the effect of emissions on air quality.

First principles simulation of amorphous silicon bulk, interfaces, and nanowires for photovoltaics

Amorphous silicon has become the material of choice for many technologies, with major applications in large area electronics: displays, image sensing and thin film photovoltaic cells. This technology development has occurred because amorphous silicon is a thin film semiconductor that can be deposited on large, low cost substrates using low temperature. In this thesis, classical molecular dynamics and first principles DFT calculations have been performed to generate structural models of amorphous and hydrogenated amorphous silicon and interfaces of amorphous and crystalline silicon, with the ultimate aim of understanding the photovoltaic properties of core-shell crystalline amorphous Si nanowire structures. We have shown, unexpectedly, from the simulations, that our understanding of hydrogenated bulk a-Si needs to be revisited, with our robust finding that when fully saturated with hydrogen, bulk a-Si exhibits a constant optical energy gap, irrespective of the hydrogen concentration in the sample. Unsaturated a-Si:H, with a lower than optimum hydrogen content, shows a smaller optical gap, that increases with hydrogen content until saturation is reached. The mobility gaps obtained from an analysis of the electronic states show similar behavior. We also obtained that the optical and mobility gaps show a volcano curve as the H content is varied from 7% (undersaturation) to 18% (mild oversaturation). In the case of mild over saturation, the mid-gap states arise exclusively from an increase in the density of strained Si-Si bonds. Analysis of our structures shows the extra H atoms in this case form a bridge between neighboring silicon atoms which increases the corresponding Si-Si distance and promotes bond length disorder in the sample. That has the potential to enhance the Staebler-Wronski effect. Planar interface models of amorphous-crystalline silicon have been generated in Si (100), (110) and (111) surfaces. The interface models are characterized by structure, RDF, electronic density of states and optical absorption spectrum. We find that the least stable (100) surface will result in the formation of the thickest amorphous silicon layer, while the most stable (110) surface forms the smallest amorphous region. We calculated for the first time band offsets of a-Si:H/c-Si heterojunctions from first principles and examined the influence of different surface orientations and amorphous layer thickness on the offsets and implications for device performance. The band offsets depend on the amorphous layer thickness and increase with thickness. By controlling the amorphous layer thickness we can potentially optimise the solar cell parameters. Finally, we have successfully generated different amorphous layer thickness of the a-Si/c-Si and a-Si:H/c-Si 5 nm nanowires from heat and quench. We perform structural analysis of the a-Si-/c-Si nanowires. The RDF, Si-Si bond length distributions, and the coordination number distributions of amorphous regions of the nanowires reproduce similar behaviour compared to bulk amorphous silicon. In the final part of this thesis we examine different surface terminating chemical groups, -H, - OH and –NH2 in (001) GeNW. Our work shows that the diameter of Ge nanowires and the nature of surface terminating groups both play a significant role in both the magnitude and the nature of the nanowire band gaps, allowing tuning of the band gap by up to 1.1 eV. We also show for the first time how the nanowire diameter and surface termination shifts the absorption edge in the Ge nanowires to longer wavelengths. Thus, the combination of nanowire diameter and surface chemistry can be effectively utilised to tune the band gaps and thus light absorption properties of small diameter Ge nanowires.

Nonparametric estimation of structural models for high-frequency currency market data

Empirical modeling of high-frequency currency market data reveals substantial evidence for nonnormality, stochastic volatility, and other nonlinearities. This paper investigates whether an equilibrium monetary model can account for nonlinearities in weekly data. The model incorporates time-nonseparable preferences and a transaction cost technology. Simulated sample paths are generated using Marcet's parameterized expectations procedure. The paper also develops a new method for estimation of structural economic models. The method forces the model to match (under a GMM criterion) the score function of a nonparametric estimate of the conditional density of observed data. The estimation uses weekly U.S.-German currency market data, 1975-90. © 1995.