液体火箭有机凝胶喷雾液滴蒸发模型及仿真研究

凝胶推进剂虽然兼具有液体推进剂流量可控和固体推进剂长期可储存等优点, 但凝胶喷雾液滴蒸发燃烧问题却一直困扰着凝胶推进剂研制及燃烧室设计工作, 阻碍了凝胶推进剂实际工程应用.设计实现了凝胶单液滴蒸发燃烧实验系统, 通过某型有机凝胶偏二甲肼(UDMH)单液滴在四氧化二氮蒸气中的蒸发燃烧实验现象, 进一步深入分析了凝胶液滴蒸发燃烧机理.根据实验中凝胶单液滴在不同阶段的蒸发特性, 建立了有机凝胶喷雾液滴在胶凝剂膜形成、膨胀、破裂三个不同蒸发阶段的多组分蒸发模型, 采用初步选定的模型参数及物性参数对凝胶单液滴在高温气体环境中的蒸发全过程进行了仿真计算, 并与常规液体液滴的仿真结果进行了对比分析.结果表明,凝胶喷雾液滴表面胶凝剂含量在蒸发初期增加比较缓慢, 但在某临界时刻后的极短时间内迅速升高至形成胶凝剂膜的质量分数95%, 导致表面质量流率迅速下降至0,表面温度则快速上升至UDMH推进剂沸点.胶凝剂膜形成后, 液滴半径及表面UDMH蒸气质量分数出现了实验现象中凝胶液滴反复膨胀-破裂的震荡现象, 液滴表面温度维持在略高于沸点的某温度范围内,凝胶液滴内部的沸腾蒸发明显强于液体液滴表面稳态蒸发流率, 使得凝胶喷雾液滴生存时间小于常规液体液滴.     

Fragmentation of water clusters: Molecular-dynamics simulation study

The fragmentation of water clusters, [(H ₂ O)_n;n = 2-8], have been investigated by using molecular-dynamics simulation method. In the simulations a polarizable-dissociable potential energy function for water has been used. Particular attention has bee paid to investigate the effect of structural properties and cluster size on the fragmentation. Received 27 April 2000 and Received in final form 6 October 2000     

Molecular-dynamics simulation of a glassy polymer melt: Incoherent scattering function

We present simulation results for a model polymer melt, consisting of short, nonentangled chains, in the supercooled state. The analysis focuses on the monomer dynamics, which is monitored by the incoherent intermediate scattering function. The scattering function is recorded over six decades in time and for many different wave-vectors which range from the size of a chain to about three times the maximum position of the static structure factor. The lowest temperatures studied are slightly above , the critical temperature of mode-coupling theory (MCT), where was determined from a quantitative analysis of the - and -relaxations. We find evidence for the space-time factorization theorem in the -relaxation regime, and for the time-temperature superposition principle in the -regime, if the temperature is not too close to . The wave-vector (q-) dependence of the nonergodicity parameter, of the critical amplitude, and the -relaxation time are in qualitative agreement with calculations for hard spheres. For q larger than the maximum of the structure factor the -relaxation time already agrees fairly well with the asymptotic MCT-prediction . The behavior of the relaxation time at small q can be rationalized by the validity of the Gaussian approximation and the value of the Kohlrausch stretching exponent, as suggested in neutron-scattering experiments. Received 30 October 1998     

Molecular-dynamics simulation of the Ag/Ni interface

The atomic structure in the interface region of a Ag/Ni bicrystal is simulated by molecular dynamics. The mechanical behavior of the interface under a tensile load along the interface is also calculated. The extension of a precrack near the interface is considered. Results show that the misfit dislocations are quite important in these respects.     

Molecular-dynamics simulation of methane adsorbed on MgO: Evidence for a Kosterlitz-Thouless transition

A realistic model of a monolayer molecular crystal of methane adsorbed on the (100) surface of MgO has been studied by means of molecular dynamics. The model treates the atomicity of the MgO substrate explicitly. Large corrugations in energy are found for both the translational and rotational motion of methane across the substrate. The preferred configurations of adsorption is over an Mg²⁺ ion in a tripod-down orientation. The orientationally ordered low-energy states of the monolayer have been found. Finite-size-scaling calculations on systems of different sizes indicate, however, that the ordered state exhibits only quasi-long-range order. The disclinations in the ordered phase exist in low concentrations and in bound pairs. Evidence is presented for a Kosterlitz-Thouless-type unbinding transition occurring at T _c ≈ 27 K. No evidence is found for a first-order transition. The specific heat exhibits an anomaly at T ≈ 32 K. The disclination density in the region of the transition is reported; below T _c, this density can be fitted to an Arrhenius-type law, yielding an estimate of the core enegy for a bound vortex-antivortex pair.     

Molecular-dynamics simulation of defect formation energy in boron nitride nanotubes

We investigate the defect formation energy of boron nitride nanotubes (BNNTs) using molecular dynamics simulation. Although the defect with tetragon–octagon pairs (TOP) is favored in the flat BNNTs cap, BN clusters, and the growth of BNNTs, the formation energy of the TOP defect is significantly higher than that of the pentagon–heptagon pairs (PHP) defect in BNNTs. The PHP defect reduces the effect of the structural distortion caused by the TOP defect, in spite of homoelemental bonds. The instability of the TOP defect generates the structural transformation into BNNTs with no defect at about 1500 K. This mechanism shows that the TOP defect is less favored in case of BNNTs.     

BaTiO3晶体结构及弹性的分子动力学模拟

有效的势函数是分子动力学模拟的关键. 引入了一种势函数,该势函数的特点是运用参数r_eff计算原子间的静电作用. 通过分子动力学方法模拟得到了BaTiO₃晶体立方相、四方相结构的对关联函数和X射线衍射谱,计算得出了它们的晶格常数及弹性常数. 模拟结果与实验结果符合较好.该势函数可以有效地模拟BaTiO₃晶体的热学和力学性能. 关键词： 分子动力学模拟 势函数 3铁电晶体')" href="#">BaTiO₃铁电晶体     

Field evaporation of doubly charged ions from a polar liquid

The effect of charge on field evaporation of ions from polar liquids is considered. Using the electromembrane ion source, we performed mass-spectral analysis of field evaporation of ions from the solution of sodium sulfate in a water-glycerol mixture. The composition of doubly charged cluster ions in the field evaporation from glycerol is determined. The rates of the field evaporation of doubly charged ions and singly charged ions are compared. It is shown that the ion charge as well as its localization considerably influences the efficiency of field evaporation of ions from polar liquids.