分子动力学在材料科学中的应用

分子动力学方法是进行物质原子或分子层次计算机模拟时所采用的一种基本方法。通过分子动力学模拟，可以给出原子尺度上材料及其演化过程细节的可能性，具有无先例的准确性，使材料设计和性能预测成为可能。本文分析了分子动力学模拟的基本原理和算法；综述了分子动力学在材料科学中的应用，介绍了最近发展的第一原理分子动力学模拟，指出材料科学中第一原理分子动力学模拟的应用还有待进一步发展。     

生物质转化的共性问题研究——生物质科学与工程学的建立与发展

生物质资源的高值转化是研究热点。由于现有的生物质利用技术存在的技术单一,缺乏系统性理论指导等问题,导致原料利用率低,经济效益差,难以实现工业化生产,迫切需要建立新的理论体系。通过深入分析生物质转化过程中的共性问题,在综合多学科知识的基础上,提出了生物质科学与工程学这一理念,从生物质原料工程学,生物质转化过程工程学和生物质产品工程学三方面对生物质利用技术进行了全面、系统的研究,为生物质类可再生资源的高值化利用提供了新的研究思路。     

Internal structure of coalitions in competitive and altruistic graphical coalitional games

This paper introduces a certain graphical coalitional game where the internal topology of the coalition depends on a prescribed communication graph structure among the agents. The game Value Function is required to satisfy four Axioms of Value. These axioms make it possible to provide a refined study of coalition structures on graphs by defining a formal graphical game and by assigning a Positional Advantage, based on the Shapley value, to each agent in a coalition based on its connectivity properties within the graph. Using the Axioms of Value the graphical coalitional game can be shown to satisfy properties such as convexity, fairness, cohesiveness, and full cooperativeness. Three measures of the contributions of agents to a coalition are introduced: marginal contribution, competitive contribution, and altruistic contribution. The mathematical framework given here is used to establish results regarding the dependence of these three types of contributions on the graph topology, and changes in these contributions due to changes in graph topology. Based on these different contributions, three online sequential decision games are defined on top of the graphical coalitional game, and the stable graphs under each of these sequential decision games are studied. It is shown that the stable graphs under the objective of maximizing the marginal contribution are any connected graph. The stable graphs under the objective of maximizing the competitive contribution are the complete graph. The stable graphs under the objective of maximizing the altruistic contribution are any tree.     

21世纪新玻璃的发展

新玻璃是指与传统玻璃相比具有不同性质、功能和用途,或采用与传统玻璃不同的成分、原料和制备工艺而得到的玻璃材料及制品.在以信息技术为主导、多门高新技术为支柱的新经济时代,新玻璃主要用于信息技术、生命科学、新能源与再生能源、新材料、海洋科学、环境保护方面.本文阐述了新玻璃的特征、品种、制备与发展.     

Mechanisms of hydrocarbon conversion reactions on heterogeneous catalysts: analogies with organometallic chemistry

Catalysis is central to most industrial processes for chemical manufacturing. As catalytic processes have become more complex and more demanding, selectivity has become the central issue in their design. Selectivity is defined by the relative rates of competing reaction pathways available to crucial intermediates, and can be controlled by subtle changes in the nature of the catalyst, the reactants, and/or the reaction conditions. In order to be able to do this in a systematic manner, a good understanding of the catalytic reaction mechanisms is needed. Here a connection is drawn between the key elementary steps comprising hydrocarbon conversion reactions on surfaces and those known to occur on discrete organometallic complexes. This way, the hydrogenation, dehydrogenation, hydrogenolysis, chain growth, and isomerization reactions typical in heterogeneous catalysis are redefined in terms of hydride elimination, oxidative addition, reductive elimination, migratory insertion, and 1, 2-shift elementary steps, among others. It is suggested that the knowledge already available from organometallic chemistry can be used to further advance the understanding of the surface science involved in heterogeneous catalysis. Thanks to the commonality of the chemistry involved, a better synergy could also be established between homogeneous and heterogeneous catalytic development. These ideas are discussed in this article in a critical and personal way.*Invited contribution to the special volume entitled The Interface between Heterogeneous and Homogeneous Catalysis, stemming from contributions at the recent International Symposium on Relations between Heterogeneous and Homogeneous Catalysis, and dedicated to the memory of Robert L. Burwell.     

双渠道供应链中服务对定价和需求的影响研究

研究了集中式决策和基于Stackelberg博弈这两种情况下的双渠道供应链的定价、服务及需求的关系。制造商和零售商提供的服务对价格、需求会产生影响,渠道商改善服务有利于本渠道价格的提高,同时会影响到另一渠道的定价,影响程度与双渠道决策模式相关。与服务对定价的影响不同,渠道商提供的服务对本渠道需求产生的影响是双向的,当服务水平在一定的范围内,改善服务可以增加本渠道市场需求,降低另一渠道需求;当服务水平过高,继续改善服务不仅不能增加需求反而减少需求,同时对另一渠道的需求产生影响,这种影响与消费者市场类型存在密切关系。当消费者市场属于价格敏感型时,服务水平存在一个帕累托区间,任一渠道商改善服务都会促进双渠道需求的增加。     

Contourlet变换与生命游戏置乱相结合的视频零水印

为了达到版权保护的目的,提出一种Contourlet变换与生命游戏置乱相结合的视频零水印,Contourlet被誉为处理二维信号的最优解,算法利用其优势对关键帧处理得到低频系数,再经过核心算法处理,最后结合生命游戏规则生成特征图像,并运用加密算法对水印进行预处理以加强安全性。实验结果表明本算法较好地折中了数字水印的不可见性和鲁棒性,并能有效地抵抗常见的几何攻击和视频攻击。     

电子辐射对渗透和非渗透性客体上指纹信息记录的影响

由于恐怖分子利用邮政系统投寄携带炭疽病毒的邮件,传播病毒,已引起美国政府在邮政系统,选择地利用电子辐射杀死病毒。然而,这种病毒袭击并没有得到有效控制,却使信封内的邮件由于高温辐射,受到损坏。有报道说,由于电子辐射使纸张、珠宝、信用卡、软盘和光盘及其它电子材料受到损害。某些研究已在法庭科学中得到验证。本文介绍辐射过程在渗透和非渗透性客体上,对化学试剂、生物酶记录指纹信息的影响。     

Status of aqueous surfactant phase science

Recent phase studies of several surfactant-water systems, using new or refined methods, have revealed significant errors in earlier phase diagrams. These diagrams had been determined largely using methods based on the isoplethal phase studies principle. This principle has inherent limitations which do not exist in isothermal methods. Isothermal nuclear magnetic resonance and refined calorimetric methods have been extensively used in recent surfactant phase studies. Methods based on the new lyotrope gradient (swelling) principle show great promise as a means of improving the efficiency and quality of surfactant phase studies.     

Robust consensus algorithm for multi-agent systems with exogenous disturbances under convergence conditions

In this paper, a robust consensus algorithm is developed and sufficient conditions for convergence to consensus are proposed for a multi-agent system (MAS) with exogenous disturbances subject to partial information. By utilizing H_∞ robust control, differential game theory and a design-based approach, the consensus problem of the MAS with exogenous bounded interference is resolved and the disturbances are restrained, simultaneously. Attention is focused on designing an H_∞ robust controller (the robust consensus algorithm) based on minimisation of our proposed rational and individual cost functions according to goals of the MAS. Furthermore, sufficient conditions for convergence of the robust consensus algorithm are given. An example is employed to demonstrate that our results are effective and more capable to restrain exogenous disturbances than the existing literature.