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81.
在低温液体无损贮存及涨罐研究方面,经常采用一种假设容器内气、液相均为饱和相的热力学模型.这种模型比较符合实际,并能够大大简化容器内的热力学状态,是一种比较常用的热力学模型.文中利用一个5m3低温贮罐进行的液氮无损贮存及涨罐试验,对该热力学模型进行了对比研究,讨论了饱和相热力学模型误差产生的原因,对于无损贮存和涨罐研究具... 相似文献
82.
The thermodynamic properties of 135 polychlorinated phenothiazines (PCPTZs) in the standard state are calculated using a combination of quantum mechanical computations performed with the Gaussian 03 program at the B3LYP/6-311G** level, and their octanol-water partition coefficients (logKow) are calculated based on group contributions. The chlorine substitution pattern strongly influenced the thermodynamic properties and hydrophilicity of the compounds. The thermodynamic properties of congeners also depend on the chlorine substitution pattern. The effect of chlorine substitution pattern is quantitatively studied by considering the number and position of Cl atom substitution (NPCS). The results show that the NPCS model may be used to predict the thermodynamic properties and hydrophilicity for all 135 PCPTZ congeners. 相似文献
83.
A theoretical study of the thermal decomposition kinetics of oxetane (1), 2-methyloxetane (2), and 2,2-dimethyloxetane (3) has been carried out at the B3LYP/6-311+G**, B3PW91/6-311+G**, and MPW1PW91/6-311+G** levels of theory. The MPW1PW91/6-311+G** method was found to give a reasonable good agreement with the experimental kinetics and thermodynamic parameters. The decomposition reaction of compounds 1~3 yields formaldehyde and the corresponding substituted olefin. Based on the optimized ground state geometries using MPW1PW91/6-311+G** method, the natural bond orbital (NBO) analysis of donor-acceptor (bond-antibond) interactions revealed that the stabilization energies associated with the electronic delocalization from σC3-C4 bonding to σ*O1-C2 antibonding orbitals decrease from compounds 1 to 3. The σC3-C4→σO1-C2 resonance energies for compounds 1~3 are 2.63, 2.59 and 2.45 kcal mol-1, respectively. Further, the results showed that the energy gaps between σC3-C4 bonding and σ*O1-C2 antibonding orbitals decrease from compounds 1 to 3. Also, the decomposition process in these compounds are controlled by σ→σ* resonance energies. Moreover, the obtained order of energy barriers could be explained by the number of electron-releasing methyl groups substituted to the Csp3 atom (which is attached to oxygen atom). NBO analysis shows that the occupancies of σCsp3-O bonds decrease for compounds 1~3 as 3<2<1, and those of σCsp3-O bonds increase in the opposite order (3 > 2 > 1). This fact illustrates a comparatively easier thermal decomposition of the sCsp3-O bond in compound 3 compared to compound 2, and in compound 2 compared to compound 1. NBO results indicate that these reactions are occurring through a concerted and asynchronous four-membered cyclic transition state type of mechanism. 相似文献
84.
85.
A general calculation formula of the heat capacity for the HRN black holes is derived. The heat capacities for Q, Φ+ and γ- fixed are obtained. Assuming that the charge-mass ratio of fluctuation modes does not exceed the extremal value, the minimum charge-mass ratio of the black holes for which the heat capacity is positive is determined. 相似文献
86.
Molecular dynamics simulations are performed with the recently developed empirical interaction potential by Morelon et al. Thermodynamics properties of solid UO2 that have been assessed include melt point, density, enthalpy, heat capacity, lattice parameter variation with temperature, mean-square-displacement and diffusion coefficients of oxygen ion. The results are compared with the data in literature and it is suggested that the rigid ionic potential provides perfect results below the superionic range. The data showing thermodynamics properties will become unacceptable when the temperature is higher than 2500 K. Compared with the previous empirical potentials, the empirical potential developed by Morelon et al. improves the agreement of these data with the recommend ones. 相似文献
87.
88.
介绍了英国政府化学研究所(LGC)和兵总第204所样品的熔点和凝固点的准确测量方法,熔点和凝固点的测量结果,并进行了讨论。 相似文献
89.
90.
理解强相互作用粒子系统的行为是当今凝聚态物理学家所面临的挑战之一.中子星是一类典型的量子多体系统.当中子间的相互作用达到量子力学允许的最大的有效值时,其中所有的物质将共享同样的热力学特性;这样的状态被称为单一性极限(unitary limit).许多理论物理学家认为,6Li超冷费米原子气是研究原子间强相互作用的极佳对象. 相似文献