用动态力学分析技术评价TATB/氟聚物复合材料界面

在测定四种TATB/氟聚物复合材料的力学损耗基础上 ,利用三相模型和A参数评估这四种复合材料界面。结果表明 :TATB/氟聚物复合材料界面的分子间作用主要是范德华力 ,并且这种力不能有效阻止该界面的滑移。同时 ,还存在着另一种影响界面力学性能的作用机制 ,这种机制与氟聚物的相态相关。因此改变有关相态可能是提高TATB/氟聚物复合材料力学性能的一条有效途径。     

PBX量子化学研究TATB与甲烷、聚乙烯分子间的相互作用

运用密度泛函理论 (DFT)B3LYP/ 3 2 1G 方法 ,求得TATB(1,3,5 三氨基 2 ,4,6 三硝基苯 )与CH4 模型体系的优化构型 ,经Boys Bernardi方案校正基组叠加误差求得其精确结合能为- 2 33kJ/mol,经自然键轨道 (NBO)分析 ,表明二者之间存在较强电荷转移。还用MO PM3方法计算TATB与 (-CH2 -CH2 - ) n(n =1,2 ,3,4,5 )的混合体系 ,由色散能校正电子相关求得其近似结合能。随着n增大 ,(-CH2 -CH2 - ) n 与TATB混合体系的计算结果呈规律性递变 ;当n =5时 ,求得其与TATB的最大结合能约为 - 36 2 7kJ/mol。     

TATB微观结构对炸药爆轰波传播性能的影响

采用不同工艺方法制备出了3种具有不同微观结构特征的超细TATB炸药粉体,用2％(质量分数)的F2311作粘结剂,压制出了不同密度的TATB基炸药试样。采用飞片短脉冲冲击起爆装置,研究了TATB基炸药中爆轰波的传播性能。研究结果表明,在一定的短脉冲冲击起爆条件下,TATB微观结构对炸药爆轰波传播性能影响较为明显。     

纳米TATB微结构与复合物冲击起爆阈值间的关系

采用电爆炸箔驱动飞片加载方式,测试了纳米TATB与某敏感炸药复合体系的50%冲击起爆电 压阈值,讨论了TATB微观结构参数与复合物冲击起爆阈值之间关系的几种观点。采用造型粉数学建模-表 面形貌表征-冲击起爆阈值实验验证的方法,探讨了复合体系的起爆机制。结果表明:复合体系中各组分的分 布方式与纳米网格TATB聚集体尺寸大小密切相关,决定了复合物中敏感炸药所受短脉冲作用的压力大小 和时间长短,这可能是导致50%起爆阈值变化的关键因素。     

水在β-氮化硅(0001)面吸附的密度泛函理论研究

采用密度泛函理论(DFT)的B3LYP方法对H2O在β-Si3N4(0001)面上的吸附进行研究,采用原子簇模拟β-Si3N4(0001)表面,在6-31G·水平上计算常温常压下H2O分子在β-Si3N4(0001)表面的吸附构型和吸附能及电荷变化,同时考察温度、压强及预吸附BH3对吸附体系的影响.结果表明:H2O分子通过H原子吸附在β-Si3N4(0001)面的N原子顶位时最有利;当温度为100 ℃,压强分别为3×105～10×105 Pa时,吸附能为189.59 kJ/mol,与常温常压体系相比,吸附能增加了57.19 kJ/mol,吸附后O-H键拉长,可能发生解离;在BH3修饰的β-Si3N4(0001)表面上,由于预吸附导致吸附能减少.     

HMX基多组分PBX结构和性能的模拟研究

用分子动力学(MD)方法，对HMX基含少量TATB、F2311(粘结剂)和石蜡(钝感剂)的4组分PBX的结构和性能进行模拟研究。为细致考察各组分对主体炸药的作用，对2组分体系(HMX/TATB, HMX/F2311和HMX/石蜡)也进行类似的MD模拟。为深入揭示钝感机理和钝感剂的作用，还对HMX和石蜡超分子体系的相互作用进行量子化学第一性原理DFT计算。此外，对纯HMX及以它为基的多组分PBX的爆热和爆速进行了理论估算。结果表明，各PBX的弹性较纯HMX的有所改善，以粘结剂组分对主体炸药的力学性能影响最大。各组分的加入均或多或少地降低主体炸药的爆热和爆速。钝感剂与HMX的相互作用很弱，PBX的钝感性不是由电子结构因素所造成。多组分PBX的理论配方设计需综合考虑各种复杂因素。     

DMTD在Ti-DLC自配副摩擦界面的吸附及摩擦学行为的研究

采用非平衡磁控溅射技术制备了Ti掺杂的类金刚石(Ti-DLC)薄膜,用X射线衍射仪(XRD)和扫描电子显微镜(SEM)分别对薄膜结构和断面致密度进行了分析.用球盘式往复摩擦试验机考察了薄膜与以聚a-烯烃(PAO)为基础油,2,5-二巯基-1,3,4-噻二唑(DMTD)衍生物作为添加剂复合后的摩擦学性能,同时采用X射线光电子能谱(XPS)对摩擦后的磨痕进行元素分析,并进行动力学计算.结果表明:添加剂分子DMTD分子以巯基S作为吸附点吸附在摩擦界面,扩散是吸附的控制因素,吸附过程跟表面的覆盖度无关,符合Langmuir吸附模型.最后讨论了液体添加剂分子在DLC表面的吸附过程和气体分子吸附过程不同的可能原因.     

页岩气吸附解吸规律研究

页岩中天然气的吸附解吸规律是页岩气开发的基础。根据物质平衡原理,自行设计了页岩气吸附解吸实验装置。用该装置对取自鄂尔多斯盆地的三个页岩岩样在不同温度(30～90℃)、不同压力(0.1～10MPa)条件下,进行页岩气吸附及解吸规律研究。实验结果表明,吸附量随有机碳含量的增加而增大;随压力的增加吸附量增大,而随温度的增大吸附量减小。同一温度压力条件下,相对吸附过程而言,解吸过程有滞后现象,解吸不够彻底。对粘土含量较大的页岩,朗格缪尔模型拟合效果较差,而利用修正的双朗格缪尔模型可以得到较好的拟合结果。     

bcc-Fe刃型位错偶极子的动力学过程模拟

用分子动力学方法模拟了bcc单晶铁中滑移面为(011)晶面、柏氏矢量b-=±[100]的刃型位错偶极子吸引至湮灭的动力学过程.模拟结果显示:沿[100]晶向滑移的正刃型位错穿越Peierls势垒的方式为滑移面上方芯原子沿[111]晶向滑移,滑移面下方芯原子沿[111]晶向滑移;芯原子滑移方向分别偏转为[111]和[111]晶向,同时芯能量以格波形式释放.统计了位错运动速度和Peierls势垒随时间或两位错距离的变化.     

（4-氟-3-三氟甲基苯氧基）环三磷嗪添加剂对季戊四醇酯减摩抗磨作用的影响

合成了(4-氟-3-三氟甲基苯氧基)环三磷嗪，采用核磁共振氢谱(^1H NMR)和傅立叶转换红外光谱仪对其结构进行了表征，利用热重法分析了其热稳定性，在SRV型摩擦磨损试验机上评价了其作为季戊四醇酯添加剂对钢／钢体系的润滑作用，并采用扫描电子显微镜和X射线光电子能谱仪分析了其作用机理．结果表明，同另一种芳氧基磷嗪化合物X-1P相比，(4-氟-3-三氟甲基苯氧基)环三磷嗪作为高温润滑油添加剂表现出更好的摩擦学性能．就磷嗪衍生物添加剂而言，氟代芳氧基中的氟含量对摩擦学性能具有重要影响．在摩擦过程中，(4-氟-3-三氟甲基苯氧基)环三磷嗪与摩擦副表面发生了复杂的摩擦化学作用，在摩擦副表面形成了含Fe3(PO4)2及FeF2等物质的边界润滑膜，从而表现出减摩、抗磨和承载作用．     

高聚物粘结NTO的研究

运用付里叶变换红外，Ｘ射线光电子能谱及常规分析手段，研究了ＮＴＯ（３－硝基－１，２，４－三唑－５－酮）混合炸药粘结界面分子间的相互作用，造型粉的表面性能。结果表明，ＮＴＯ中唑环上的活泼氢与不同的高聚物形成氢键，高聚物的结构不同，形成的氢键强弱不同。氢键越强，对金属的腐蚀越小。腐蚀所得产物说明对金属腐蚀起主要作用的是ＮＴＯ中唑环上的活泼氢。它们的氢键强弱次序为ＮＴＯ／ＰＵ＞ＮＴＯ／Ｆ２４６Ｇ＞ＮＴＯ／Ｆ２３１１＞ＮＴＯ／ＰＶＢ＞ＮＴＯ／ＡＳ＞ＮＴＯ／ＰＳ。通过运用ＮＴＯ的饱和水溶液作为水浆液的载体，克服了由于ＮＴＯ部分溶于水而难于运用水悬浮法生产造型粉的工艺难题。     

Accommodation coefficients for molecular hydrogen on a graphite surface

On the basis of the molecular dynamics simulation method the trajectories of hydrogen molecules reflected from a graphite surface are calculated with account for its structure and the thermal motion of carbon atoms. The velocity distribution after the reflection is obtained as a function of the velocity magnitude and direction of the incident molecules and the surface temperature. In the case of heat transfer between symmetric surfaces in the free-molecular regime, the energy accommodation coefficients are calculated for hydrogen on graphite as functions of the gas and wall temperatures. The results obtained are in agreement with experimental data.     

液晶润滑添加剂的减摩作用机理研究

液晶润滑添加剂具有优良的减摩性能，但在已有的文献报道中涉及其减摩机理的研究内容却还很少。因此，利用向列型液晶材料已氧基苯甲酸和正辛基苯甲酸作为ＨＵ－２０汽轮机油的添加剂，在给定的压力、速度和温度条件下于Ｆａｌｅｘ试验机上进行了液晶的减摩性能试验研究，并且用Ｘ射线衍射、俄歇电子能谱和扫描电子显微镜等技术，对溶解于矿物油中的液晶结构、磨损表层的元素组成及其表面形貌作了观察、分析与研究，在此基础上又对液     

结晶特性与制造工艺对炸药件力学性能的影响

通过对塑料粘结炸药(PBX)在压制、热老化及贮存中炸药HMX、TATB和粘结剂F的性能变化规律的研究,揭示了加工和贮存条件对炸药件的力学性能的影响。得出如下结论:1)随着老化温度的提高,粘结剂F结晶度增加。TATB基PBX炸药经老化后力学性能没有明显变化,说明粘结剂结晶度和炸药颗粒度的变化对炸药总体性能影响不大。2)钢模压制的TATB基PBX药柱在经历多次温度循环后,TATB与粘结剂F界面的作用有所减弱,药柱内部产生由脱粘引起的缺陷,其力学强度下降。TATB基PBX药柱的力学强度与模量均随着环境温度的升高而呈下降趋势,而等静压成型能明显改善TATB基PBX的力学性能。     

无外壳炸药药柱的热爆炸参数测定和理论分析

利用自行设计的热爆炸实验装置，测定了以ＲＤＸ、ＨＭＸ、ＨＭＸ／ＴＡＴＢ、ＴＡＴＢ为基的粘结炸药在三种尺寸下的有量纲热爆炸参数（临界温度、延滞期）；利用Ｓｅｍｍｅｎｏｖ参数，求得了上述炸药热爆炸表现活化能，讨论了临界温度与圆柱体高和半径的关系、延滞期与超临界程度的关系、并预测了炸药在一些较大尺寸下的临界温度。     

On rod-like polymers

Recent work on suspensions of rigid rod particles and molecules has prompted a search for some water soluble rigid-rod polymers and for a quick test of rod likeness.The existence of a liquid crystal phase is a good indication of the rod likeness of a polymer. A convenient, fast test for a liquid crystal phase involves drying of a small dilute sample of the polymer solution which is sandwiched between a glass slide and coverslip. The resulting sample is then examined by polarised light microscopy.The chemical structure of gums has lead to an examination of several samples of plant gums. A cheap, safe gum derived from seaweed (-carrageenan) was found to be rod-like in aqueous solution; -carrageenan exhibits a liquid crystal phase at a concentration of 12.5 g/100 ml. A liquid crystal phase is not observed in gums with linear backbones which have even short branches, leading to the conclusion that these can not be regarded as being rod-like in solution.     

Boundary layer viscosity of CNT-doped liquid crystals: effects of phase behavior

Carbon nanotube (CNT)-doped liquid crystals (LCs) have attracted intensive research studies as prospective materials in optic display devices, microfluidic sensors, and lubricants due to their unique molecular structures and properties. In this paper, the interaction between the doped CNTs and the hosting 4-cyano-4 $^{\prime }$ -pentylbiphenyl (5CB) molecules (in both nematic and isotropic phases) was investigated and we focused on the boundary layer rheological properties of the CNT-doped 5CB under external electric field. The experiments were performed by using a quartz crystal microbalance (for boundary layer viscosity investigation) and a rheometer (for bulk viscosity measurement). The results indicate that the bulk viscosity of the CNT-doped 5CB presents an obvious electroviscous effect in its nematic phase while no electroviscous effect in its isotropic phase. Additionally, we found that the boundary layer viscosity of the CNT-doped 5CB demonstrated significant electroviscous effects both in its nematic phase and isotropic phase. The enhanced electroviscous effects on the boundary layer viscosity of CNT-doped 5CB can be attributed to the highly ordered structures of LC molecules and CNTs on the substrate under external electric field. The unique properties of the boundary layer rheology of CNT-doped 5CB LC were further discussed in view of the ordering of LC molecules induced by the electric field, the polarity of CNTs, and the aligning interaction between CNTs and LC molecules.     

Kinetic theories and mesoscopic models for solutions of nonhomogeneous liquid crystal polymers

We present a systematic derivation of hydrodynamic theories for nonhomogeneous nematic liquid crystal polymers (LCPs) by approximating the molecules as rigid ellipsoids, which can be either uniaxial molecules (spheroids) or biaxial ones. The short range interaction is assumed to be dominated by the excluded volume effect. Additional molecular properties with ellipsoidal molecules, e.g., a dipole–dipole interaction in extended nematics and chiral molecular structure in cholesterics, are accounted for through additional intermolecular potentials. Long-range molecular interaction is implemented through an averaged mean-field potential characterized by interaction functions. The extra elastic stress tensor is calculated using an extended virtual work principle consistent with conservation of angular momentum on the material volume, whereas the extra viscous stress is obtained by Batchelor’s volume averaging method. In the isothermal case, the theories are shown to satisfy the second law of thermodynamics, i.e., they admit positive production of entropy or energy dissipation. In the case of cholesterics, the kinetic theory reduces to the Leslie–Ericksen theory in the limit of weak translational diffusion, weak long range interaction, and weak flow.