Partitioning of polymers into pores with surface interactions at dilute solution limit

The partitioning of a single polymer chain into a slit in a good solvent with different surface interactions is examined through Monte Carlo simulations from subcritical regime to adsorptive regime. The chain conformation in the subcritical regime is not perturbed by the surface interactions significantly. In the adsorptive regime, the conformation of the chain is strongly perturbed by the surface interactions. The confinement free energy in the two regimes maybe written in a uniform formula, βΔμ_conf∼c₁N(a/D)^xε_w+c₂N(a/D)^1/ν with x∼2.0 or larger in the subcritical regime and ∼1.0 in the adsorptive regime, where ν is the Flory exponent, D is the slit width, N is the chain length, a is the monomer size, and ε_w is the surface interaction energy between the polymer beads and the slit. This formula is valid for a long chain in the narrow slit in the subcritical regime or when the adsorption layer h>D in the adsorptive regime. A critical behavior occurs when ε_w is at the critical adsorption point and x=1/ν, then Δμ_conf will have little dependence on N or D. Higher order terms that are neglected in the above equation, however, may be present that could lead to a weak dependence of K on N and D even in the critical adsorption point.     

TESTS FOR FRACTIONAL INTEGRATION:A MONTE CARLO INVESTIGATION

Abstract. The performance of the Geweke-Porter-Hudak (GPH) test, the modified rescaled range (MRR) test and two Lagrange multiplier (LM) type tests for fractional integration in small samples is examined using Monte Carlo methods. Both the GPH and MRR tests are found to be robust to moderate autoregressive moving-average components, autoregressive conditional heteroskedasticity effects and shifts in the variance. However, these two tests are sensitive to large autoregressive moving-average components and shifts in the mean. It is also found that the LM tests are sensitive to deviations from the null hypothesis. As an illustration, the GPH test is applied to two economic data series.     

A description of phase inversion behaviour in agitated liquid-liquid dispersions under the influence of the Marangoni effect

The influence of the Marangoni effect on phase inversion behaviour is examined by integrating a microscopic study of the drop coalescence process, in which thin film drainage in the presence of insoluble surfactant occurs, into a macroscopic phase inversion model which has been developed previously using a Monte Carlo technique. This is achieved via an immobility factor, obtained from a comparison of the film drainage times for surfactant-laden systems and surfactant-free systems as a function of the drop approach velocity, surface Péclet number, initial surfactant concentration and the Hamaker constant, which is then used to modify the coalescence probability in the phase inversion model. On the one hand, the results indicate that the Marangoni effect removes any influence that the viscosity ratio has on phase inversion due to immobilisation of the interface, thus shielding the flow in the film from the effects of the flow in the dispersed phase; the point at which phase inversion occurs therefore tends towards equivolume holdups with the addition of surfactant. On the other hand, when comparisons are made with pure systems in which surfactant is absent, the system is seen to be either stabilised or de-stabilised from inversion depending on the viscosity ratio of the system. This is attributed to the influence of surfactant on the dispersion morphologies on either side of the inversion (i.e. water-in-oil dispersions and oil-in-water dispersions) and depends on the dispersed phase holdup; the Marangoni effect is felt stronger when the dispersed phase holdup is low.     

A NEW SIMULATION APPROACH TO THE ENTROPY-RELATED PROPERTIES OF FLUIDS——CHEMICAL POTENTIAL AND HELMHOLTZ FREE ENERGY OF HARD SPHERE FLUIDS

A new approach to the computation of entropy-related properties of fluids has been pre-sented.Application of the new technique to hard sphere fluids shows that it is capable of providingreliable estimates of such properties as the chemical potential and Helmholtz free energy,even athigh density where other existing methods are hardly applicable.The chemical potential of an infinitedilute component in hard sphere systems has been estimated,and compared with that calculated fromthe Carnahan-Starling equation.     

Conditional probability Markov chain simulation based reliability analysis method for nonnormal variables

Based on fast Markov chain simulation for generating the samples distributed in failure region and saddlepoint approximation(SA) technique,an efficient reliability analysis method is presented to evaluate the small failure probability of non-linear limit state function(LSF) with non-normal variables.In the presented method,the failure probability of the non-linear LSF is transformed into a product of the failure probability of the introduced linear LSF and a feature ratio factor.The introduced linear LSF wh...     

Integrated reliability or travel time and capacity or urban road network under ice and snowfall conditions

In order to evaluate and integrate travel time reliability and capacity reliability of a road network subjected to ice and snowfall conditions, the conceptions of travel time reliability and capacity reliability were defined under special conditions. The link travel time model (ice and snowfall based-bureau public road, ISB-BPR) and the path choice decision model (elastic demand user equilibrium, EDUE) were proposed. The integrated reliability was defined and the model was set up. Monte Carlo simulation was used to calculate the model and a numerical example was provided to demonstrate the application of the model and efficiency of the solution algorithm. The results show that the intensity of ice and snowfall, the traffic demand and supply, and the requirements for level of service (LOS) have great influence on the reliability of a road network. For example, the reliability drops from 65% to 5% when the traffic demand increases by 30%. The comprehensive performance index may be used for network planning, design and maintenance.     

Reserve estimation of an open pit mine under price uncertainty by real option approach

Reserve estimation is a key to find the correct NPV in a mining project. The most important factor in reserve estimation is the metal price. Metal price fluctuations in recent years were exaggerated, and imposed a high degree of uncertainty to the re-serve estimation, and in consequence to the whole mine planning procedure. Real option approach is an efficient method of deci-sion making in the uncertain conditions. This approach has been used for evaluation of defined natural resources projects until now. This study considering the metal price uncertainty used real option approach to prepare a methodology for reserve estimation in open pit mines. This study was done on a copper cylindrical deposit, but the achieved methodology can be adjusted for all kinds of deposits. This methodology was comprehensively described through the examples in such a manner that can be used by the mine planners.     

水晶球模拟在R＆D决策中的运用

研究与开发（Research and Development,R＆D）投资、传统贴现现金流量（DiscountedCash Flow,DCF）方法忽略了项目自身管理弹性的价值;实物期权虽能较好地捕捉管理弹性的价值,却未能有效解决高度不确定环境下参变量的波动性问题;蒙特卡罗模拟能解决参变量的波动性问题,但需要复杂的计算机程序来解决算法问题.作者在分析实物期权的基础上,运用蒙特卡罗理论,使用水晶球软件来进行R＆D决策分析.通过实例证明,水晶球模拟方法可以更为科学有效地解决高度不确定条件下的R＆D决策问题.     

基于多层动态索引的相似炉型检索方法研究

针对炉型设计涉及的原始数据量庞大,合理炉型的界定范围广,界限模糊等问题,提出应用基于实例的推理方法辅助炉型初始方案的生成.分析了高炉炉型设计的特征属性,并建立了层次结构,针对其特征索引较多,权重系数小,检索效率低等问题,建立一种多层动态索引策略来改进传统的最近邻法,实现了炉型初始设计方案的智能生成.从而提高了相似实例检索的准确性和有效性,为后续对比调整提供了具有可比性和高参考价值的设计方案.     

焊接工业机器人灵活性分析及仿真研究

针对一种焊接工业机器人,采用蒙特卡罗方法和运动学分析方法,分析了焊接工业机器人的工作空间。通过仿真可方便的判断机器人工作空间中是否存在空洞或空腔。利用灵活性、灵活度和服务球的概念,分析了机器人工作空间中任一点的灵活度,求出了机器人的灵活工作空间,为后续开发和优化焊接工业机器人的使用性能和灵活的工作范围提供了参考依据。