ε-CL-20/F2311 PBXs力学性能和结合能的分子动力学模拟

本文应用分子动力学(MD)模拟方法, 研究高能量密度化合物六硝基六氮杂异伍兹烷(ε-CL-20)与常用高聚物粘结剂F2311所构成的CL-20/F2311高聚物粘结炸药(PBXs)的力学性能和结合能随温度和高聚物浓度而变化的规律. 结果表明, 添加高聚物于主体炸药中, 使其弹性模量减小, 表明刚性减小, 弹性增大, 机械力学性能大为改善; 在一定范围内, 随高聚物F2311在PBXs中浓度的增加,体系结合能从正值变为负值, 而随温度升高,体系的结合能变化不是很明显.     

ε-CL-20/F_(2311) PBXs力学性能和结合能的分子动力学模拟

本文应用分子动力学(MD)模拟方法,研究高能量密度化合物六硝基六氮杂异伍兹烷(ε-CL-20)与常用高聚物粘结剂F2311所构成的CL-20/F2311高聚物粘结炸药(PBXs)的力学性能和结合能随温度和高聚物浓度而变化的规律.结果表明,添加高聚物于主体炸药中,使其弹性模量减小,表明刚性减小,弹性增大,机械力学性能大为改善;在一定范围内,随高聚物F2311在PBXs中浓度的增加,体系结合能从正值变为负值,而随温度升高,体系的结合能变化不是很明显.     

HNBP和PYX两种耐热含能材料结晶形貌的理论研究

本文应用分子动力学模拟方法(MD),采用附着能模型预测了2,2′,4,4′,6,6′-六硝基二联苯(HNBP)和2,6-二苦胺基-3,5-二硝基吡啶(PYX)两种耐热含能材料的真空形貌,计算了二甲基亚砜(DMSO)溶剂作用下两种耐热含能材料的晶面层与溶剂层的相互作用能,修正了附着能,预测了DMSO溶剂作用于HNBP和PYX的晶体形貌.计算结果表明, HNBP晶体真空形貌的主要晶面为(0 0 1)、(0 1 0)、(0 1-1)、(1-1 0)和(1 0 0), PYX晶体真空形貌的主要晶面为(0 1 1)、(1 0 1)、(1 1 0)和(0 2 0). DMSO溶剂与两种耐热含能材料各个晶面都呈吸引作用. DMSO溶剂作用后所预测的HNBP晶体形貌为扁平长方体,纵横比为2.397. DMSO溶剂作用后所预测的PYX晶体形貌为棱柱状,纵横比为1.838.     

HMX与含硼化合物相互作用的理论计算

在PBX体系中加入合适的键合剂通常能改善HMX与高聚物的界面作用.为了预测其界面作用强度及粘合效果,本文采用B3LYP密度泛函方法和6-31G*基组计算HMX与含硼化合物BR1R2R3的相互作用.优化得到了存在B…O相互作用的HMX…BR1R2R3复合物的几何构型.计算结果表明,HMX…BH3和HMX…BH2(CH3)中的B与O原子间相互作用强,二者分子间相互作用能在MP2/6-31 G**//B3LYP/6-31G*水平上分别为-65.3 kJ/mol和-40.2 kJ/mol.由于空间位阻效应HMX中的O原子与BH(CH3)2、B(CH3)3和B(OH)(CH3)(CH2NH2)中的B原子距离大于3.理论计算结果与实验结果基本一致.     

根据中子散射计算非晶态物质径向分布函数的N-RDF程序

单个地利用非晶物质对X射线、中子和电子的相干散射,可以计算其原子、电子或分子密度全径向分布函数(RDF),也可以同时利用这三种射线的干涉函数求解偏径向分布函数(P-RDF),以获得更精细的结构信息. 作者已报道了一个根据广角度X射线数据计算全径向分布函数的通用计算机程序[1](此程序已修改移置到通用的IBM-PC微机上).阚香兰等人[2]介绍了一个用 BASIC 语言编写的根据电子衍射数据计算非晶高聚物径向分布函数(RDF)的程序.本文简要介绍我们在IBM-PC 微机上用FORTRAN 语言(绘图程序用BASIC 语言)编写的根据中子散射数据计算各…     

一维扩展t-J模型中密度-自旋相互作用诱导的相分离

t-J模型是研究高温超导电性的重要理论模型之一. 最近的冷分子实验表明可用极性分子模拟t-J模型. 实验模拟的t-J模型除了引进长程的偶极相互作用外, 还引进了密度-自旋相互作用. 本文使用密度矩阵重整化群方法研究了密度-自旋相互作用对一维t-J 模型基态性质的影响. 选取了t-J模型基态相图中不同相区的三个点, 计算了不同密度-自旋相互作用强度下的粒子数和自旋的实空间分布,以及密度-密度关联函数和自旋-自旋关联函数与相应的结构因子. 计算结果表明, 密度-自旋相互作用强度较弱时, 对系统的性质不会产生定性影响;当其强度足够大时, 系统会进入相分离, 该相分离与传统t-J模型的相分离有很大区别.     

准等熵压缩下氟橡胶F_(2311)的动力学行为实验研究

利用磁驱动准等熵压缩实验技术,对常用固体炸药粘结剂氟橡胶F2311在准等熵压缩加载下的动力学响应特性进行了实验研究。利用激光干涉测速技术,获得了加载峰值压力7GPa内3种不同厚度F2311样品/PMMA(有机玻璃)窗口界面速度响应曲线。利用Lagrange方法和反积分方法对速度历史进行了处理,获得了F2311在该压力范围内的力学特征。研究结果表明:在0~3.5GPa之间,氟橡胶F2311的动力学行为可用一阶形式的us-up关系us=1.89+3.84up描述;在3.5~7.0GPa之间,则表现出明显的非线性行为。     

含水量对PAM/PVA互穿网络水凝胶性能的影响

应用分子动力学方法对PAM/PVA互穿网络水凝胶体系进行研究.发现该水凝胶体系的内聚能密度、结合能随着水含量的增加而增加,即体系的稳定性更强.由静态力学性能分析发现随体系含水量的增加,弹性系数、工程模量以及延展性均减小.此外,通过对相关函数的分析,发现H₂O分子与其周围原子、官能团之间主要是通过氢键相互作用,形成氢键的强弱关系为O_water >O_PVA >O_PAM >N_PAM,与形成氢键的可能性(难易)关系一致.     

四硝基并哌嗪(TNAD)与一些含能材料混合体系熔点的分子动力学模拟

利用分子动力学模拟方法预测了TNAD/HMX、TNAD/RDX、TNAD/DINA和TNAD/DNP四种混合体系的熔点, 利用比容与温度的曲线拐点决定了四种混合体系的熔点． 结果是TNAD/HMX、TNAD/RDX、TNAD/DINA的熔点分别为500、536、488 K．而TNAD/DNP体系没有明显的熔点,表明此体系是不相容的．利用熔点进一步预测了四种体系的相容性,分析了它们的径向分布函数．TNAD与HMX、RDX、DINA和DNP之间的分子间相互作用是近距离相互作用,且相容性越好,分子间相互作用越强     

H2O分子在Fe(100), Fe(110), Fe(111)表面吸附的第一性原理研究

采用第一性原理研究了H2O分子在Fe(100),Fe(110),Fe(111)三个高对称晶面上的表面吸附.结果表明,H2O分子在三个晶面上的最稳定结构皆为平行于基底表面的顶位吸附结构.H2O分子与三个晶面相互作用的吸附能及几何结构计算结果表明H2O分子与三个晶面的相互作用程度不同,H2O分子与Fe(111)晶面的相互作用最强,其次是Fe(100),相互作用最弱的是Fe(110)表面,而这与晶面原子的排列密度相关.吸附体系的电子结构计算结果也得出了相似的结论.同时电荷布居分析表明,H2O分子与Fe表面相互作用时,O原子与基底原子之间的电荷交换使基底Fe原子表面带负电,导致表面电位降低,也促使Fe表面更易于发生电化学腐蚀反应.     

Study on the relations of sensitivity with energy properties for HMX and HMX-based PBXs by molecular dynamics simulation

Molecular dynamics simulation was applied to study the structure and energy properties of β-HMX (β-cyclotetramethylene tetranitramine) crystal and its composite PBXs (polymer-bonded explosives) with F₂₃₁₁ as a polymer binder under different temperatures and F₂₃₁₁ concentrations. The interface interaction energy of HMX and F₂₃₁₁, the interaction energy E_N–N between N atoms in N–NO₂ trigger bond in HMX molecules, and the cohesive energy density (CED) are presented and analyzed. A meaningful finding is that there exists correlation between E_N–N and the sensitivity of β-HMX and its composites, i.e. the less the E_N–N is, the larger the sensitivity is. Additionally, molecular interactions are inherently disclosed by using pair correlation function (PCF) to analyze the interfacial structure between (1 0 0)HMX crystal surface and F₂₃₁₁ molecular chain.     

Wetting, Bonding and Interfacial Energy of Nanocrystalline Metal Particles on Crystalline DCH Polymer and Amorphous Carbon Substrates

Experimental results concerning the interaction between a variety of nanocrystalline metals (gold, silver, nickel and chromium) and both crystalline polymer [poly-DCH (1,6-di (N-carbazolyl)-2,4-hexadiene)] and amorphous carbon substrates, are presented and analyzed. Attention is focused on aspects of the interaction that concern interfacial bonding, its correlation with the cohesive energies of the various metals and the energy of the interfaces. Experimental contributions include qualitative estimates of the magnitude of interfacial energies for the crystalline polymer/metal and amorphous carbon/metal interfaces and a direct measurement of the interfacial energies for gold and silver nanocrystals deposited on the amorphous carbon substrate. The sequence of interfacial energy values for the polymer/metal and amorphous carbon/metal systems is also determined. The interfacial energies for both the poly-DCH and amorphous carbon substrates decreases in the order silver, gold, nickel, and chromium, as expected from cohesive energy, melting point and surface energy data for these elements. The crystalline polymer/metal interfaces were examined for the presence of orientation relationships using selected area diffraction and optical diffractometry of high-resolution TEM images. No orientation relationships were found for any of the polymer/metal combinations spanning a large range of metal reactivities. Lack of atomic matching or some as yet unknown surface condition on the polymer may be responsible for this effect.     

Experimental measurement of energy release from an initiating layer in an insensitive explosive

When subjected to a shock of insufficient strength to trigger prompt reaction, heterogenous condensed phase explosives can form regions where significant amounts of the explosive remain unreacted for times much greater than the reaction time of the detonating explosive. This phenomena is observed for the explosive PBX 9502 (95 wt% TATB) both for planar and oblique input shocks. In this work, we build on previous results by performing cylinder expansion (CYLEX) tests where the explosive charge is comprised of a faster core of PBX 9501 (95 wt% HMX) inside a slower annulus of PBX 9502. The detonation in the faster PBX 9501 drives an oblique shock into the adjacent PBX 9502, and an annular transverse initiating layer (IL) results. In the test geometry, the IL travels steadily down the length of the test after a short run distance. At radial positions beyond the IL, an annular region of detonating PBX 9502 is observed. Using standard CYLEX test diagnostics, we infer the total energy release of this experiment. By making the assumptions that (1) the combined energy release is comprised of contributions from detonating PBX 9501, detonating PBX 9502, and the IL in the PBX 9502 and (2) mass-specific energy release for the detonating explosives is approximately the same as typically observed for each explosive, the IL energy release and reaction efficiency can be computed. Results are compared to prior results for a similar geometry, and indicate that while shock deadened PBX 9502 does not detonate promptly, it does eventually release a significant portion of its chemical potential energy over longer timescales on the order of 10 µs.     

应用于金属固体的四参数通用状态方程

提出一种能精确考虑固体结合能的四参数通用状态方程, 并且在高压和膨胀区域都具有正确的行为, 不会出现物理上不正确的振荡现象. 新方程可以将Vinet方程和普遍化Lennard-Jones (GLJ) 方程作为特例包括于其中. 将新方程与文献中的典型方程应用于32种金属固体, 结果表明新方程在给出正确结合能数据的同时, 能够很好的拟合实验压缩数据. 结果还表明, 多数金属的相互作用具有短程相互作用的性质, 但是结合能较大相互作用的强度较强.     

Measurement of work function changes as a research method for structural phase transitions in adsorbate islands: Cu/Mo(011)

The investigation of work function changes due to temperature changes for copper sub-monolayers adsorbed on the Mo(011) face enables one to observe the structural transition in condensed layers. The interaction energy between adsorbed atoms is determined.     

一种由自由电子能带模型计算费米能级的方法

对面心立方（fcc)、体心立方（bcc)和六角密堆积（hcp)三种不同结构的晶体,在假设它们的原胞中包含8个价电子并将价电子近似为自由电子的情况下,采用“自由电子气理论”和“自由电子能带模型”,研究其根据费米球确定的费米能级EF与根据自由电子能带模型计算的平均键能Em。研究结果表明,由自由电子能带模型计算所得3种不同结构晶体（因而电子密度也不一样）的平均键能Em等于各自自由电子系统的费米能级EF。平均键能Em是我们在异质结带阶理论计算中建议的一种参考能级,研究结果在深化对平均键能Em物理实质认识的同时,提供了一种借助于自由电子能带模型计算自由电子系统费米能级EF的新方法。     

Polaronic Effects on the Impurity Binding Energy in a Polar Crystal Slab Within an Electric Field

The effects of the interaction between electron and bulk longitudinal optical (LO) phonon and surface optical (SO) phonon on the impurity binding energy of the ground state in a polar crystal slab within an external electric field are derived by using the method of a variational wavefunction. The binding energy of the bound polaron is obtained as a function of the impurity position, the slab thickness and the electric field strength. It is found that the polaronic correction to the impurity binding energy by the SO phonon may be enhanced and that by the LO phonon may be reduced with increasing electric field strength. And the effect of the electron-phonon interaction is quite important in increasing the values of binding energy.     

Molecular packing for planar molecules

The crystal packing of five planar molecules is considered in this paper. Each unit cell contains two non-equivalent molecules whose planes are inclined to each other. It is shown that the angle of inclination between the planes is completely determined by a simple geometrical criterion. A simple sequential arrangement of the four molecules defining the elementary parallelopiped of which the entire crystal is built leads to various configurations from which the one which has the least interaction energy can be picked out. Using a crude Lennard-Jones potential for the non-bonded interaction and a hard sphere model for the atoms, one can compute the crystal structure from the minimum energy criterion and this is found to be in fair agreement with the observed structure. This simple sequential packing with some modifications can provide an useful model for calculating the radial distribution function in amorphous solids involving planar groups.     

Interaction of a Surface Acoustic Wave with a Two-dimensional Electron Gas

When a surface acoustic wave （SAW） propagates on the surface of a GaAs semiconductor, coupling between electrons in the two-dimensional electron gas beneath the interface and the elastic host crystal through piezoelectric interaction will attenuate the SAW. The coupling coemcient is ~alculated for the SAW propagating along an arbitrary direction. It is found that the coupling strength is strongly dependent on the propagating direction. When the SAW propagates along the [011] direction, the coupling becomes quite weak.