Al-Cu-Fe系初生准晶相凝固过程的热力学分析

采用XRD,SEM和TEM等方法,研究了铸态 Al58.8Cu36.6Fe3.5Si1.1合金(973K保温2.5h后水淬)的显微组织及相组成.观察到铸态样品中存在4种不同的相,即初生准晶I相、Φ相、θ-Al2Cu相和η-AlCu相.对准晶I相及其晶体近似相R相,提出相应的自由能计算模型及算法,从理论上说明准晶(Al61.89Cu25.61Fe11.10)I相是高温稳定相,当温度低于938K时,将形成其晶体近似相R相.     

Computational analysis of Asp519 and Glu665 mutations of coagulation factor FVIIIa: Implications for enhanced binding affinity of A2-domain

The A2-domain of blood coagulation factor VIIIa is non-covalently bound to the A1 and A3 domains via weak intermolecular interactions. Functional instability due to rapid dissociation of A2-domain from the active FVIII in blood presents a major hurdle for the therapeutic applications of FVIIIa to treat Hemophilia-A. To identify the ideal hot-spot residues at the interface of A2 and A1/A3 domains that could enhance the structural stability of FVIIIa, we performed a comprehensive computational mutagenesis study of two A2-domain residues, Asp519 and Glu665, that interface the A1 and A3-domains. Each residue was mutated to 15 uncharged amino-acids and the mutant structures were refined by MD simulations. Based on the estimated relative binding affinities of mutant structures, we predict that the mutation of Asp519 to Leu, Gln, Thr, Val and the mutation of Glu665 to Val, Ile, Met, Asn and Trp enhance the A2-domain binding affinity by more than 20 kcal/mol, compared to the WT structure. We anticipate that these predictions will be valuable for enzymatic studies towards the rational design of FVIIIa synthetic constructs with improved A2-domain binding affinity.     

Gibbs参数的空间角特征及参数估值

在对ＭＲＦ的Ｇｉｂｂｓ参数进行理论研究和分析的基础上，提出了Ｇｉｂｂｓ参数的空间特征，依此特性设计了纹理生成和参数估值算法。实验结果证明了Ｇｉｂｂｓ参数空间角特征的可行性和实用性。并大大降低ＭＲＦ应用中的复杂性和计算量，可用于实时的纹理生成和参数估值。     

最小自由能法求解GAP在等压绝热条件下的燃烧产物

采用最小自由能法计算了GAP在等压绝热条件下的燃烧温度以及产物的比例，从理论上说明了GAP的燃烧特点。计算结果显示，GAP燃烧产物中有较多的固态C、气态H2、CO等可以再燃烧的物质存在。     

基于新Dirichlet先验分布的指数寿命型产品多阶段可靠性增长Bayes分析

本文基于新的Dirichlet先验分布,建立了多阶段指数寿命型产品可靠性增长的Bayes模型。本模型充分利用先验信息和阶段试验信息,采用最优化方法解决了新的Dirichlet先验分布超参数因物理意义不明确而难以确定的问题;利用Gibbs抽样算法进行后验推断,合理估算出当前阶段和后续试验阶段产品可靠性的Bayes点估计和置信下限,并利用该模型研究实现了对产品可靠性的预测。实例证明了该模型在多阶段指数产品可靠性增怅分析中的直观性与有效性。     

Evaluation of thermodynamic properties using GAB model to describe the desorption process of cocoa beans

The desorption isotherms and thermodynamic properties of cocoa beans were obtained during the drying process of this product. The isotherms were determined by dynamic method for various temperature (25, 35, 45 and 55 °C) and relative humidity (RH) conditions (30, 40, 50, 60, 70 and 80%). Equilibrium moisture content data were correlated by the Guggenheim–Anderson–de Boer (GAB) model, which presented good fit to the data, according to statistical procedures. Equilibrium moisture content ranged from 5.90 to 16.67 d.b.; it increased with an increment in the RH and decreased with increased temperature at a constant RH. Enthalpy values for each model coefficient were encountered, ranging from ?90.05 to 545.96 kJ kg^?1. The integral isosteric heat of desorption and differential entropy increased with decreased equilibrium moisture content, a tendency also found for Gibbs free energy.     

底排药剂燃烧产气量的理论计算

燃烧产气量是底排药剂很重要的参数.采用最小自由能法建立了底排药剂燃烧平衡产物的计算模型,以现役的某烟火型底排药剂配方为对象进行计算,根据计算结果确定出该底排药剂的燃烧产气量.     

Global behavior of the diffusion coefficient for the Van Der Waals binary mixture

We describe the general dependence of the diffusion coefficient associated with the Van der Waals binary mixture on the temperature, number densities, and relative strengths of molecular interaction parameters. The task is facilitated by the fact that for Kac-type intermolecular potentials, in the long-range limit, the diffusion coefficient becomes simply related to the product of a partial compressibility and the curvature of the equilibrium free energy in the space of number densities. Therefore the different kinds of behavior found can be classified according to the scheme of Scott and Van Konynenburg for the global phase diagram of the same model mixture.Paper presented at the Tenth Symposium on Thermophysical Properties, June 20–23, 1988, Gaithersburg, Maryland, U.S.A.     

DNA计算中的编码序列设计问题

分析了DNA计算过程中可能出现的序列设计的错误,综述了序列设计过程中的正、负设计方案,约束条件及其在编码序列优化设计中的作用,总结了目前存在的主要编码方法,指出：通过提高升化试验技术,减少和减弱众多的约束条件,或将二者有机结合,才有望从根本上解决编码序列设计问题.     

Application of interrupted cooling experiments to study the mechanism of bainitic ferrite formation in steels

New interrupted cooling experiments have been designed to study the kinetics of bainitic ferrite formation starting from a mixture of austenite and bainitic ferrite. It is found that the kinetics of bainitic ferrite formation during the cooling stage is determined by the isothermal holding time. The formation rate of bainitic ferrite at the beginning of the cooling decreases with increasing prior isothermal holding time. An unexpected stagnant stage during the cooling stage appears when the isothermal holding time increases to a critical point. There are two reasons for the occurrence of the stagnant stage: (i) a solute spike in front of the interface; and (ii) kinetic transition. A so-called Gibbs energy balance approach, in which the dissipation of Gibbs energy due to diffusion inside the interface and interface friction is assumed to be equal to the available chemical driving force, is applied to theoretically explain the stagnant stage. A kinetics transition from a fast growth mode without diffusion of Mn and Si inside the austenite–bainitic ferrite interfaces to a slow growth mode with diffusion inside the interface is predicted. The stagnant stage is caused by the transition to a slow growth mode. The Gibbs energy balance approach describes the experimental observations very well.