高压下硝基甲烷分子温度的密度泛函计算

用密度泛函理论在B3LYP/6-311++G(2d,2P)计算水平上对硝基甲烷分子进行了结构优化、频率和热化学分析.发现:在相同温度条件下改变压强,分子熵函数产生了改变,当温度和压强条件相同时,对于不同物质熵函数的改变是相同的.以热力学理论中麦克斯韦关系为基础,通过计算等温过程中分子的熵函数对压强的变化率,用数值拟合方法得到不同压强条件下分子温度的表达式:T=T0+(1-B)[18.3858+0.5392P]V0,式中T0、V0分别表示分子系统初态的温度和体积,T、V分别表示系统在末态的温度和体积,B是体积的压缩比.在选定参数的情况下该表达式可以计算不同压强条件下CHNO含能材料的分子温度.同时,以硝基甲烷为验证,选取基本参数V0和B,计算其在C-J条件对应的爆压14GPa下,分子温度为3461K,对应爱因斯坦温度,相当于3228cm-1的能量,在实验中该能量足以激发硝基甲烷分子内振动能量重新分配过程,有可能激发C-N键的红外振动而引起单分子分解反应的发生.因此,此表达式可用于预测含能材料撞击点火过程单分子分解可能的反应通道.     

On sofic actions and equivalence relations

The notion of sofic equivalence relation was introduced by Gabor Elek and Gabor Lippner. Their technics employ some graph theory. Here we define this notion in a more operator algebraic context, starting from Connes? Embedding Problem, and prove the equivalence of these two definitions. We introduce a notion of sofic action for an arbitrary group and prove that an amalgamated product of sofic actions over amenable groups is again sofic. We also prove that an amalgamated product of sofic groups over an amenable subgroup is again sofic.     

幂格的同余关系

研究分配格的幂格的同余关系,给出幂格的同余关系格的一些重要性质,并得到幂格的一个同余类和同余关系格的两个交半格。     

中美燃料油期货价格引导研究

本文利用ADF单整检验、EG协整检验、误差修正模型、引导关系检验等方法研究中美燃料油期货价格之间的互动关系,结果表明:我国燃料油期货在价格和价格收益方面均与国际燃料油市场存在明显的即时引导关系;国际燃料油期货市场上的价格变动对国内燃料油期货价格以及价格收益的变动具有单向的滞后引导作用;我国燃料油期货市场的价格和收益方面的信息对于国际市场几乎不产生影响,我国尚不具备制定价格的话语权。     

广义活动网络ETI支付进度计划问题的研究

优化ETI支付进度安排是消除承包商和业主由于进度安排原因而产生经济纠纷,实现双赢的最有效方法.本文分析了活动间广义时序关系的类型,建立了广义时序关系下活动间的约束关系;在考虑承包商和业主双方联合收益要求的基础上,提出了双方的净现值按同比例减小的折衷原则,构建了广义活动网络在ETI支付方式下的支付进度计划模型;最后通过一个算例进行了分析,验证表明该优化模型具有较好的有效性和实用性.     

Two problems in the 筭數書 Suanshu shu (Book of Mathematics): Geometric relations between circles and squares and methods for determining their mutual relations

Much research has been devoted to two problems, Yi yuancai fang (From a circular timber [find] a square) and Yi fangcai yuan (From a square timber [find] a circle), both of which appear in the Suanshu shu, an early Han dynasty mathematical work written on bamboo slips, excavated from tomb 247 at Zhangjiashan in Hubei Province, China. In this article, the geometric relations between circles and squares and the methods for determining their mutual relations in these two problems are interpreted in a different way, and an alternative approach is offered for reconciling these two problems.     

Evidence for a second,local contact condition for a planar electric double layer containing size and valency asymmetric ions

A generalised form of a local contact condition for the charge profile in a primitive model planar double layer [Bhuiyan, Outhwaite, and Henderson, Mol. Phys. 107, 343 (2009)] at low electrode charge is examined for completely asymmetric, binary electrolytes. The cation and anion sizes are taken to be different from each other with the valencies being 2⁺:1^? or 1⁺:2^?, while the electrode surface charge density is varied from being negative through zero to being positive. Monte Carlo simulation data obtained for such double layer systems at varying ionic radius ratios and electrolyte concentrations suggest the generalised contact relation to be valid at low charge on the electrode.     

General diagram of the phase remtions of actinide metals under pressure

Abstract

The proposed diagram is based on the results of high-pressure X-ray diffraction work and visualizes the general trends in phase relations of actinide metals under pressure. The transition from dhcp to ccp, which occurs under the action of pressure in heavy actinides and light lanthanides, also occurs with decreasing atomic number at ambient pressure. The same structural sequence is found in the lanthanide and the actinide metals, but its first two members, hcp and Sm-type, are missing in the actinide metals, and the phase transitions are shifted to lower pressures and higher atomic numbers in the actinides.     

密度依赖口袋常数下奇异物质的热力学自洽处理及其对混合星性质的影响

在MTT口袋模型的基础上采用密度依赖口袋常数,给出了奇异夸克物质的热力学关系,并用于描述奇异夸克物质及混合星内的夸克相,研究了奇异星、混合星的性质.结果表明,密度依赖口袋常数下,奇异夸克物质的压强公式中有一个附加项,而能量密度中则没有,从而保证了系统的热力学自洽性.在新的热力学关系下,奇异夸克物质的状态方程变软,相应的奇异星的引力质量和对应的半径均变小;混合星的状态方程也变软,其质量变小,而对应的半径也变小.说明经热力学自洽处理后该模型对中子星的状态方程及相应的质量-半径关系等都有显著的影响.