双轴压缩下颗粒物质剪切带的形成与发展

本文采用离散元方法,研究了双轴压缩的颗粒体系在刚性边界约束下,局部剪切带的形成和发展过程,注重分析了细观的体积分数、配位数、颗粒旋转角度等参数以及力链结构形态的演变.并从颗粒体系jamming 相图中J点附近的边壁压强和配位数随体积分数的标度规律出发,分析了剪切带内外的体积分数和配位数的变化.结果表明:剪切带形成于颗粒体系的塑性变形开始阶段,此时体系发生剪胀,颗粒体积分数减小,颗粒体系抵抗旋转的能力降低,开始出现细小剪切带,随着轴向应变的继续,细小剪切带发生连接,最终导致贯穿性优势剪切带形成 关键词： 颗粒物质 力链 双轴压缩 剪切带     

聚乙烯/银纳米颗粒复合物的分子动力学模拟研究

通过分子动力学模拟对聚乙烯/银纳米颗粒复合物的结构、极化率和红外光谱、热力学性质、力学特性进行计算, 分析其随模拟温度和银颗粒尺寸的变化规律. 模拟结果表明: 聚乙烯/银纳米颗粒复合物为各向同性的无定形结构, 温度升高可提高银纳米颗粒的分散均匀性; 银纳米颗粒表面多个原子层呈现无定形状态, 并在银颗粒和聚乙烯基体的界面形成电极化层, 界面区域随颗粒尺寸和温度的增加分别减小和增加; 与聚乙烯体系相比, 聚乙烯/银纳米颗粒复合物的极化率高很多, 且随温度的升高和银颗粒尺寸的减小而增大; 银颗粒尺寸直接影响界面电偶极矩的强度和振动频率, 红外光谱峰强度和峰位随颗粒尺寸发生变化; 聚乙烯/银纳米颗粒复合物具有比聚乙烯体系更高的等容热容和与聚乙烯体系相反的负值热压力系数, 热容随颗粒尺寸的变化较小, 但随温度的升高而明显减小, 具有显著的温度效应; 热压力系数随温度的变化较小, 但随颗粒尺寸的增加而减小, 具有明显的尺度效应, 温度稳定性更好; 聚乙烯/银纳米颗粒复合物的力学特性表现出各向同性材料的弹性常数张量, 具有比聚乙烯体系更高的杨氏模量和泊松比, 并且都随温度的升高和银颗粒尺寸的增大而减小, 加入银纳米颗粒可有效改善聚乙烯的力学性质. 关键词： 分子动力学模拟 聚合物纳米复合物 纳米颗粒     

玻璃-橡胶混合颗粒体系的弹性行为研究

废旧橡胶制品颗粒与砂土颗粒混合物作为建筑填充材料具有环保、轻质、减震效果好等特点.软硬组分的混合比例可以调制体系力学性能从而实现兼顾材料柔韧性与强度的需求,但细观层面上材料性能改变的原因尚不明确.本文主要研究玻璃-橡胶混合颗粒体系的弹性行为及其微观机制.利用飞行时间法测量混合材料等效动弹性模量,发现随着橡胶颗粒增加,体系逐渐从类玻璃刚性行为转变为类橡胶柔性行为.离散元模拟结果与实验结果类似.此外,模拟显示低橡胶颗粒占比样品内主要由玻璃颗粒构成主力链结构,而橡胶颗粒基本不参与强力链的构成.当橡胶颗粒占比较大时,玻璃颗粒和橡胶颗粒共同构成主力链网络结构,但颗粒间法向接触力分布相对更为均匀,可视为玻璃颗粒悬浮于橡胶颗粒中.基于上述结果,提出了改进的等效介质理论,用于描述混合颗粒体系的弹性行为.研究认为:橡胶颗粒占比较小时内部颗粒的变形相对均匀,材料近似满足等应变假设,视为并联弹簧模型;橡胶颗粒占比较大时混合材料近似满足等应力假设,视为串联弹簧模型.两种模型得到的结果与模拟结果一致.上述结果有利于从微观角度揭示混合颗粒材料弹性行为的变化机制.     

Cu掺杂对高熵合金FeCrVTi相结构的影响

基于CALPHAD方法,建立了高熵合金FeCrVTiCux(x=0-1)的热力学计算模型,对Cu掺杂的高熵合金FeCrVTi相结构和屈服强度进行了讨论分析. 研究发现当x=0时,室温下FeCrVTi的相结构为BCC-A2、LAV-C14和NITI2相. 在815-1380K温度区域,该体系发生有序-无序LAVES->BCC-A2转变. 当x增加到0.2时,室温下FeCrVTiCu0.2的 LAV-C14相消失,出现了LAVES和HCP-A3相. 当x增加到0.4时,室温下FeCrVTiCu0.4出现FCC-A1相. 600K温度时,随Cu含量的不断增加FeCrVTiCux在x=0.0-1.0之间HCP-A3相成分呈线性增长,其相含量最大值位于x=1.0的位置. Cu的掺杂提高了高熵合金FeCrVTi的室温塑性和高温强度,使得FeCrVTi的室温屈服强度高于FeCrVTiCu,在600K温度下,FeCrVTiCu的屈服强度高于FeCrVTi.     

剪切振动下湿颗粒的力学谱

在恒温25 ℃剪切振动条件下,测量不同水分含量的NaCl湿颗粒体系的力学谱（能量耗散tanφ和剪切模量G）.研究发现,随着剪切振幅增大,NaCl湿颗粒体系的剪切模量G和能量耗散tanφ都表现出类似于干颗粒体系的阻塞（Jamming）转变行为.随着体系中水含量的增大,湿颗粒体系的剪切模量G和能量耗散tanφ在质量分数约等于11%的临界水浓度下均出现一个峰值,且峰位与应变振幅无关,表明此时颗粒之间主要的作用力发生了变化.     

水热合成NaGdF_4∶Yb~(3+),Er~(3+)及Na(Y,Gd)F_4∶Yb~(3+),Er~(3+)的尺寸控制及发光性能研究

采用水热法制备NaGdF4∶Yb3+,Er3+及Na(Y,Gd)F4∶Yb3+,Er3+,通过改变温度、时间、pH、柠檬酸三钠浓度比、氟源浓度比及掺杂Y3+浓度来调节颗粒的尺寸及研究其对发光强度的影响。通过XRD、FE-SEM、PL测试对样品进行表征分析。当溶液呈强酸性时,形成的是纯GdF3相;pH提高后,GdF3转变为β-NaGdF4相。柠檬酸三钠含量的增加会抑制颗粒尺寸的生长从而降低发光强度。氟源含量的增加会使颗粒沿(001)面生长,发光强度也增大。而随着掺杂Y3+含量的增加,颗粒尺寸增大,发光强度呈现先下降后升高的趋势。     

聚酰亚胺/铜纳米颗粒复合物的分子动力学模拟研究

通过分子动力学模拟对聚酰亚胺/铜纳米颗粒复合物的形态结构、 热力学性质、力学特性进行计算, 分析其随模拟温度和纳米颗粒尺寸的变化规律. 模拟结果表明, 聚酰亚胺/铜纳米颗粒复合物为各向同性的无定形态结构, 铜纳米颗粒与聚酰亚胺基体之间通过较强的范德华作用结合在一起使结构更加稳定, 铜纳米颗粒表面多个原子层呈现无定形状态, 在铜颗粒和聚酰亚胺基体之间形成界面层, 界面区域随颗粒尺寸和温度的增加分别减小和增加. 聚酰亚胺/铜纳米颗粒复合物的等容热容随着颗粒尺寸增大而明显增高, 随温度变化比聚酰亚胺体系更为缓慢, 在较低温度下较小颗粒尺寸复合物的热容比聚酰亚胺体系更低. 聚酰亚胺/铜纳米颗粒复合物的热压力系数随颗粒尺寸增加而显著增大, 比聚酰亚胺体系的热压力系数更小, 且随温度升高而减小的程度要小得多. 聚酰亚胺/铜纳米颗粒复合物的热力学性质表现出明显的尺度效应, 温度稳定性明显高于聚酰亚胺体系. 聚酰亚胺/铜纳米颗粒复合物的力学特性表现出各向同性材料的弹性常数张量, 具有比聚酰亚胺体系更低的杨氏模量和泊松比, 随温度升高分别减小和增大, 与聚酰亚胺体系随温度的变化趋势相反, 且杨氏模量的温度稳定性显著提高, 同时泊松比随纳米颗粒尺寸增大而减小, 具有明显的尺度效应. 加入铜纳米颗粒形成复合物可获得与聚酰亚胺体系显著不同的力学新特性. 关键词： 分子动力学模拟 聚合物纳米复合物 聚酰亚胺 纳米颗粒     

开口角度对二维颗粒流稀疏流-密集流转变的影响

用计算机模拟的方法研究了开口角度对二维颗粒流稀疏流—密集流转变的影响.在固定入口流量和固定颗粒数两种条件下,均发现当开口角度大于零时,开口角度的增大可以提高颗粒流由稀疏流向密集流转变的最大出口流量.在稀疏流状态下,出口流量与开口角度无关;而在密集流状态下,出口流量随开口角度的增大而增大.进一步的计算还发现增加开口角度可以提高颗粒流出开口的流动速度,且最大出口流量与颗粒的流动速度呈线性关系. 关键词： 颗粒物质 颗粒流 分子动力学模拟     

二维有摩擦颗粒体系振动态密度与玻色峰的研究

利用颗粒离散元方法,研究了由2048个有摩擦的单分散圆盘颗粒组成的体系在各向同性压缩条件下,颗粒摩擦系数μ对颗粒体系结构与振动特性的影响.结果表明:固定压强下,随μ的增大,区分德拜标度与态密度平台的过渡频率ω*与玻色峰频率ωBP均向低频移动,玻色峰高度D(ωBP)/ωBP逐渐增加.主要原因是μ增大导致颗粒体系无序程度增加(平均配位数减小)而在ωω*处出现了大量额外模式.模式分析表明:低频(ω1.0)模式主要是以平动为主的混合模式,中频(1.0ω4.0)模式主要是以平动为主的混合局域化模式,高频(ω4.0)振动模式几乎为纯转动的局域化模式;并且随μ的增大,低频下平动模式更加局域化,同时低频转动模式的贡献也逐渐增加,暗示在高摩擦系数下低频转动模式产生更重要的影响.     

金掺杂PMP泡沫的制备与表征

以聚-4-甲基-1-戊烯(PMP)为泡沫骨架材料,金颗粒为掺杂材料,均四甲苯与萘为混合溶剂体系,通过热诱导倒相技术制备出金掺杂低密度聚合物泡沫。实验结果表明:在金含量不变的情况下,掺杂泡沫的实际密度与理论密度呈线性关系;在理论密度不变的情况下,掺杂泡沫的实际密度随掺杂质量分数的增加趋近于理论值;金实际掺杂质量分数低于理论掺杂质量分数;掺杂泡沫与纯PMP泡沫具有类似的孔洞结构,随掺杂质量分数的增加泡沫的孔洞直径分布变宽且网络骨架尺寸有变大的趋势。     

颗粒介质尺度效应的抗剪试验及物理机理分析

针对颗粒介质力学特性的颗粒尺度效应研究,选用土矿物颗粒制备不同颗粒尺度的抗剪试样,进行一系列直剪快剪和三轴抗剪试验,测得了不同颗粒粒径和体分比试样的变形曲线及剪应力强度;基于颗粒间微观作用力与重力比值和胞元体模型,首次从微观和细观角度解释颗粒尺度效应的物理机理.结果表明,随着介质中粗颗粒的比例增加和粒径减小,介质变形特性增强,剪应力强度也随之提高;体分比对变形和强度特性的影响比粒径的影响更加显著.基于介质特性尺度效应物理机理分析,提出衡量介质颗粒聚集和摩擦效应的微重比判别参数以及应变梯度和变形协调微裂纹引起颗粒尺度效应的细观机理解释;文中提出的胞元体模型大大减少了颗粒物质体系的计算自由度,为工业和工程设计的计算建模提供一种可行途径.     

类固态颗粒物质的剪切弹性行为测量

利用能以极慢变形率直接剪切颗粒固体的实验装置,测量了(玻璃珠)样品对大幅度循环剪切的力-位移曲线,以及一个循环周期后的塑性位移残留.发现随着循环频率的降低,样品会从有限塑性残留的弹塑行为转变到几乎没有塑性的纯弹性行为,同时伴随有率相关性.该转变在剪切力幅度高达样品破坏值的90%时依然存在,但需要极小的变形率(10~(-5)Hz)或惯性数(10~(-8)).这意味着无论是高频小幅度的声波扰动,还是极低频大幅度的直接剪切,静态颗粒固体都可做出纯弹性的力学响应.在足够慢的状态变化范围里,它仍是属于经典弹性理论范畴的一类材料.这个弹性区域一直未被报道和关注,可能是观测它时需要样品的变形率远比通常此类研究中所采用的慢变形还要小许多(大约两个数量级)的缘故.理论上本文测量结果支持描述颗粒固体宏观动力学的基本方程组,不能只有弹塑和率无关行为,它们必须在极慢变形极限下退化为经典弹性理论,并且在这个转变过程中表现出率相关特性.     

固液双相电流变系统流动过程的相转变特性

考虑电流变液多粒子近程相互作用，利用等效平板电导模型，研究了电流变液流动过程相转变点的特性，并设计实验观察了电流变液中的这种相转变现象.研究结果表明，电流变液在一定压力梯度作用下发生流动，此时为双相流；当外加电场达到某一值时，电流变液中颗粒不流动，由固液双相流转变为液体单相流动，发生场控相转变，理论模拟结果与实验观察结果基本相符.阈值电场随外加压力梯度的增加而加大，随颗粒浓度的增加而减小. 关键词： 电流变液 颗粒流 相转变     

Jamming of packings of frictionless particles with and without shear

By minimizing the enthalpy of packings of frictionless particles, we obtain jammed solids at desired pressures and hence investigate the jamming transition with and without shear. Typical scaling relations of the jamming transition are recovered in both cases. In contrast to systems without shear, shear-driven jamming transition occurs at a higher packing fraction and the jammed solids are more rigid with an anisotropic force network. Furthermore, by introducing the macrofriction coefficient, we propose an explanation of the packing fraction gap between sheared and non-sheared systems at fixed pressure.     

From mixing-demixing to condensation-evaporation phase transition in binary liquids

Summary Binary-fluid mixtures show first-order phase transition phenomena which are either classified as mixing-demixing (phase separation), or as condensation-evaporation. The localization of the transition lines, the characterization of the new phases, and the analysis of the parameters which force model systems to choose one of the two transition mechanisms is the aim of this study. We performed both parallel-molecular-dynamics simulations and integral-equation theory calculations on binary mixtures of Lennard-Jones particles. By fixing the composition and by varying the interaction strength, we found a continuous change between the two kinds of transition mechanisms. Theoretical and simulation results are compared with each other and a quantitative agreement i8s found. However, the simultation analysis appears to be more promising since, in contrast to the integral-equation theory in which the spinodal lines can only be approched, information on the microscopic structure of the new phases can be obtained. Paper presented at the I International Conference on Scaling Concepts and Complex Fluids, Copenello, Italy, July 4–8, 1994.     

Numerical Simulation of the Formation of Granular Shock Wave Over Cylindrical Obstacle

A two dimensional (2‐D) stream of granular flow with zero initial granular temperature passing over a cylindrical obstacle is simulated by means of both molecular dynamics (MD) simulation and finite volume method (FVM). In experiments, a bow‐shaped shock wave with higher area fraction forms in front of the obstacle that was reproduced in our simulations. Due to the different circumstances to which particles are subjected, the granular flow is divided in two zones. One is undisturbed where quantities, such as space fraction (volume fraction for 3‐D and area fraction for 2‐D geometries), velocity and granular temperature are uniformly distributed and the other is called the shock wave zone. In this region, the values of the space fraction increases and the velocity of particles changes. From the MD simulation, it is found that the area fraction of the shock wave depends on surface roughness, coefficient of restitution (COR) of particles, the obstacle diameter as well as velocity of the granular stream, and a triangular region forms with almost zero velocity, and granular temperature forms in front of the cylindrical obstacle. The bigger is the size of the obstacle, the more stable this region is. In FVM simulations solid phase velocity and area fraction distributions similar to the MD simulation results are obtained for proper parameters.     

A discrete model of Ostwald ripening based on multiple pairwise interactions

A discrete multi-particle model of Ostwald ripening based on direct pairwise interactions is developed for particles with incoherent interfaces as an alternative to the classical LSW mean field theory. The rate of matter exchange depends on the average surface-to-surface interparticle distance, a characteristic feature of the system which naturally incorporates the effect of volume fraction of second phase. The multi-particle diffusion is described through the definition of an interaction volume containing all the particles involved in the exchange of solute. At small volume fractions this is proportional to the size of the central particle, at higher volume fractions it gradually reduces as a consequence of diffusion screening described on a geometrical basis. The topological noise present in real systems is also included. For volume fractions below about 0.1 the model predicts broad and right-skewed stationary size distributions resembling a lognormal function. Above this value, a transition to sharper, more symmetrical but still right-skewed shapes occurs. An excellent agreement with experiments is obtained for 3D particle size distributions of solid–solid and solid–liquid systems with volume fraction 0.07, 0.30, 0.52 and 0.74. The kinetic constant of the model depends on the cube root of volume fraction up to about 0.1, then increases rapidly with an upward concavity. It is in good agreement with the available literature data on solid–liquid mixtures in the volume fraction range from 0.20 to about 0.75.     

Apparent viscosity and particle pressure of a concentrated suspension of non-Brownian hard spheres near the jamming transition

We consider the steady shear flow of a homogeneous and dense assembly of hard spheres suspended in a Newtonian viscous fluid. In a first part, a mean-field approach based on geometric arguments is used to determine the viscous dissipation in a dense isotropic suspension of smooth hard spheres and the hydrodynamic contribution to the suspension viscosity. In a second part, we consider the coexistence of transient solid clusters coupled to regions with free flowing particles near the jamming transition. The fraction of particles in transient clusters is derived through the Landau-Ginzburg concepts for first-order phase transition with an order parameter corresponding to the proportion of “solid” contacts. A state equation for the fraction of particle-accessible volume is introduced to derive the average normal stresses and a constitutive law that relates the total shear stress to the shear rate. The analytical expression of the average normal stresses well accounts for numerical or experimental evaluation of the particle pressure and non-equilibrium osmotic pressure in a dense sheared suspension. Both the friction level between particles and the suspension dilatancy are shown to determine the singularity of the apparent shear viscosity and the flow stability near the jamming transition. The model further predicts a Newtonian behavior for a concentrated suspension of neutrally buoyant particles and no shear thinning behavior in relation with the shear liquefaction of transient solid clusters.