Simulation with system dynamics and fuzzy reasoning of a tax policy to reduce CO2 emissions in the residential sector

This methodological paper presents a planning and control methodology illustrated by a simplified case study on the carbon-tax design in the residential sector. The first objective is to show how to simulate with system dynamics the consumers’ behaviour and the continuous tax-control mechanism depending on few important feedbacks, often ignored in static macroeconomic modelling. A second objective is to show how to aggregate external data driving this model and stemming from different sources with various credibility levels. This is realised by means of fuzzy-reasoning techniques incorporated into the system-dynamics model.     

A molecular dynamics study of uranyl hydration

Molecular dynamics calculations were carried out in order to investigate the hydration structure of uranyl in aqueous solution. The CF1 model of flexible water molecules is used. This model allows one to investigate a hydrolysis reaction for water molecules in the first uranyl hydration shell. Charge redistribution effects on hydrolysis products are also taken into account. We found five ligands in uranyl hydration shell, which is of bipyramidal pentacoordinated structure. The charge redistribution effects resulted in ligands of four water molecules and one hydroxyl, which was found closer to uranium than the other ligands.     

煤炭城市可持续发展的系统动力学模拟与调控

煤炭城市是由人口、资源、经济与环境四个子系统构成的复杂系统.其可持续发展依赖于各子系统的合理结构和发展模式以及对系统的有效控制.将可持续发展思想与系统动力学模拟方法相结合,在分析了煤炭城市系统结构基础上,构建了煤炭城市系统动力学模型:确定生育指数、各产业投资比例、资源循环利用率等为调控参数,以典型煤炭城市鸡西市为例进行了5种发展模式的模拟和调控.结果表明:可持续发展模式与其他四种发展模式相比,取得的经济、资源、环境整体效益最大,是鸡西市发展的相对最佳方案.     

Production under periodic demand update prior to a single selling season: A decomposition approach

This paper focuses on dynamic, continuous-time production control problems in the fashion industry. Similar to the classical news-vendor problem, we consider a single product-type and the cumulative demand for items is not known until the end of the production horizon and therefore must be forecasted. Since there are periodic updates before a single selling season, actual demand during a period of time can only be determined by the end of the period. If the overall demand is overestimated, excessive inventory holding and production costs are paid and surpluses are sold at low prices at the end of the production horizon. If it is under-estimated, then sales are lost. The objective is to dynamically determine production orders which minimize overall expected costs. Since the optimal feedback for such a problem is characterized by thresholds evolving with time and system states, there is a significant computational burden in determining them. With the aid of the variational analysis and a decomposition, we derive a closed-form solution for the thresholds. A numerical study carried out to compare the decomposition and straightforward simulation-based solutions indicates the high accuracy of the suggested approach while the computational burden is dramatically reduced.     

Multi-scale HPC system for multi-scale discrete simulation-Development and application of a supercomputer with 1 Petaflops peak performance in single precision

mputing mode. The preliminary applications of this machine in areas of multi-phase flow, molecular dynamics and so on are reported, demonstrating the supercomputer as a paradigm of green computation in new architecture.     

Molecular modeling of interfaces between cellulose crystals and surrounding molecules: Effects of caprolactone surface grafting

A technical problem in cellulosic nanocomposite materials is the weak interaction between hydrophilic cellulose and hydrophobic polymer matrices. One approach to solve this difficulty is to chemically graft monomers of the matrix polymer onto the cellulose surface. An important question is to understand the effect such surface modification has on the interfacial properties. Semi-empirical approaches to estimate work of adhesion based on surface energies do not provide information on specific molecular interactions. Details about these interactions were obtained using molecular dynamics (MD) simulation. Cellulose interfaces with water and caprolactone medium were modeled with different amounts of grafted caprolactone. The modification lead to an increased work of adhesion between the surface and its surrounding medium. Furthermore, the MD simulations showed that the interaction between cellulose, both modified and non-modified, and surrounding medium is dominated by Coulomb interactions, predominantly as hydrogen bonds.     

Monolayer and multilayer compact film formations on different substrates by physical deposition

Dissipative particle dynamics simulations are applied to investigate the monolayer and multilayer film formations on different solid substrates by physical deposition. The influences of the polymer concentration, the polymer chain length, the solvent quality, and the interactions between the polymer solution and the solid substrate surface on the film formation dynamics and the mechanism are studied in detail. The results are analyzed in terms of the thickness and the shape of the deposited film, the kinetics of phase separation in the polymer solution, and the contact angle formed between the polymer aggregations and the substrate surface. Moreover, we suggest two strategies, designing a deposition process analogous to “chemical titration” and physically blocking interlayer diffusion by a simple crosslinked network barrier, to deposit the compact monolayer and multilayer films with better quality, respectively. © 2009 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 47: 353–365, 2009