Multiscale modeling of heterogeneous propellants from particle packing to grain failure using a surface-based cohesive approach

In the present work,a computational framework is established for multiscale modeling and analysis ofsolid propellants.A packing algorithm,considering the ammonium perchlorate(AP) and aluminum(Al) particles asspheres or discs is developed to match the size distributionand volume fraction of solid propellants.A homogenizationtheory is employed to compute the mean stress and strainof a representative volume element(RVE).Using the meanresults,a suitable size of RVE is decided.Without considering the interfaces between particles and matrix,several numerical simulations of the relaxation of propellants are performed.The relaxation effect and the nonlinear mechanicalbehavior of propellants which are dependent on the appliedloads are discussed.A new technology named surface-basedcohesive behavior is proposed to describe the phenomenonof particle dewetting consisting of two ingredients:a damageinitiation criterion and a damage evolution law.Several examples considering contact damage behavior are computedand also nonlinear behavior caused by damaged interfaces isdiscussed in this paper.Furthermore the effects of the critical contact stress,initial contact stiffness and contact failuredistance on the damaged interface model have been studied.     

Wind induced deformation and vibration of a Platanus acerifolia leaf

Deformation and vibration of twig-connected single leaf in wind is investigated experimentally.Results showthat the Reynolds number based on wind speed and lengthof leaf blade is a key parameter to the aerodynamic problem.In case the front surface facing the wind and with an increase of Reynolds number,the leaf experiences static deformation,large amplitude and low frequency sway,reconfiguration to delta wing shape,flapping of tips,high frequencyvibration of whole leaf blade,recovery of delta wing shape,and twig-leaf coupling vibration.Abrupt changes from onestate to another occur at critical Reynolds numbers.In casethe back surface facing the wind,the large amplitude andlow frequency sway does not occur,the recovered delta wingshape is replaced by a conic shape,and the critical Reynoldsnumbers of vibrations are higher than the ones corresponding to the case with the front surface facing the wind.Apair of ram-horn vortex is observed behind the delta wingshaped leaf.A single vortex is found downstream of theconic shaped leaf.A lift is induced by the vortex,and thislift helps leaf to adjust position and posture,stabilize bladedistortion and reduce drag and vibration.     

Adaptive thermo-fluid moving boundary computations for interfacial dynamics

In this study,we present adaptive moving boundary computation technique with parallel implementation on a distributed memory multi-processor system for large scale thermo-fluid and interfacial flow computations.The solver utilizes Eulerian-Lagrangian method to track moving(Lagrangian) interfaces explicitly on the stationary(Eulerian) Cartesian grid where the flow fields are computed.We address the domain decomposition strategies of Eulerian-Lagrangian method by illustrating its intricate complexity of the computation involved on two different spaces interactively and consequently,and then propose a trade-off approach aiming for parallel scalability.Spatial domain decomposition is adopted for both Eulerian and Lagrangian domain due to easy load balancing and data locality for minimum communication between processors.In addition,parallel cell-based unstructured adaptive mesh refinement(AMR) technique is implemented for the flexible local refinement and even-distributed computational workload among processors.Selected cases are presented to highlight the computational capabilities,including Faraday type interfacial waves with capillary and gravitational forcing,flows around varied geometric configurations and induced by boundary conditions and/or body forces,and thermo-fluid dynamics with phase change.With the aid of the present techniques,large scale challenging moving boundary problems can be effectively addressed.     

Unconventional phase field simulations of transforming materials with evolving microstructures

Transforming materials with evolving microstructures is one of the most important classes of smart materials that have many potential technological applications,and an unconventional phase field approach based on the characteristic functions of transforming variants has been developed to simulate the formation and evolution of their microstructures.This approach is advantageous in its explicit material symmetry and energy well structure,minimal number of material coefficients,and easiness in coupling multiple physical processes and order parameters,and has been applied successfully to study the microstructures and macroscopic properties of shape memory alloys,ferroelectrics,ferromagnetic shape memory alloys,and multiferroic magnetoelectric crystals and films with increased complexity.In this topical review,the formulation of this unconventional phase field approach will be introduced in details,and its applications to various transforming materials will be discussed.Some examples of specific microstructures will also be presented.     

Modeling rock failure using the numerical manifold method followed by the discontinuous deformation analysis

A complete rock failure process usually involvesopening/sliding of preexisting discontinuities as well as fracturing in intact rock bridges to form persistent failure surfaces and subsequent motions of the generated rock blocksThe recently developed numerical manifold method(NMM)has potential for modelling such a complete failure processHowever,the NMM suffers one limitation,i.e.,unexpectedmaterial domain area change occurs in rotation modellingThis problem can not be easily solved because the rigidbody rotation is not represented explicitly in the NMM.Thediscontinuous deformation analysis(DDA) is specially developed for modelling discrete block systems.The rotationinduced material area change in the DDA modelling canbe avoided conveniently because the rigid body rotation isrepresented in an explicit form.In this paper,a transitiontechnique is proposed and implemented to convert a NMMmodelling to a DDA modelling so as to simulate a completerock failure process entirely by means of the two methods,in which the NMM is adopted to model the early fracturingas well as the transition from continua to discontinua,whilethe DDA is adopted to model the subsequent motion of thegenerated rock blocks.Such a numerical approach also improves the simulation efficiency greatly as compared with acomplete NMM modelling approach.The fracturing of arock slab with pre-existing non-persistent joints located ona slope crest and the induced rockfall process are simulated.The validity of the modelling transition from the NMM tothe DDA is verified and the applicability of the proposed numerical approach is investigated.     

On elastocapillarity: A review

Elastocapillary phenomena involving elastic deformation of solid structures coupled with capillary effects of liquid droplets/films can be observed in a diversity of fields,e.g.,biology and microelectromechanical systems(MEMS).Understanding the physical mechanisms underlying these phenomena is of great interest for the design of new materials and devices by utilizing the effects of surface tension at micro and nano scales.In this paper,some recent developments in the investigations on elastocapillary phenomena are briefly reviewed.Especially,we consider the deformation,adhesion,self-assembly,buckling and wrinkling of materials and devices induced by surface tensions or capillary forces.The main attention is paid to the experimental results of these phenomena and the theoretical analysis methods based on continuum mechanics.Additionally,the applications of these studies in the fields of MEMS,micro/nanometrology,and biomimetic design of advanced materials and devices are discussed.     

Controllability of an underactuated spacecraft with one thruster under disturbance

For an underactuated spacecraft using only one thruster,the attitude controllability with respect to the orbit frame is studied in the presence of periodical oscillation disturbance,which provides a preconditional guide on designing control law for underactuated attitude control system.Firstly,attitude dynamic model was established for an underactuated spacecraft,and attitude motion was described using the special orthogonal group(SO(3)).Secondly,Liouville theorem was used to confirm that the flow generated by the drift vector of the underactuated attitude control system is volume-preserving.Furthermore,according to Poincare’’s recurrence theorem,we draw conclusions that this drift field is weakly positively poisson stable(WPPS).Thirdly,the sufficient and necessary condition of controllability was obtained on the basis of lie algebra rank condition(LARC).Finally,the controllable conditions were analyzed and simulated in different cases of inertia matrix with the installed position of thruster.     

Free energy calculation of single molecular interaction using Jarzynski’s identity method: the case of HIV-1 protease inhibitor system

Jarzynski’ identity(JI) method was suggested a promising tool for reconstructing free energy landscape of biomolecular interactions in numerical simulations and experiments.However,JI method has not yet been well tested in complex systems such as ligand-receptor molecular pairs.In this paper,we applied a huge number of steered molecular dynamics(SMD) simulations to dissociate the protease of human immunodeficiency type I virus(HIV-1 protease) and its inhibitors.We showed that because of intrinsic complexity of the ligand-receptor system,the energy barrier predicted by JI method at high pulling rates is much higher than experimental results.However,with a slower pulling rate and fewer switch times of simulations,the predictions of JI method can approach to the experiments.These results suggested that the JI method is more appropriate for reconstructing free energy landscape using the data taken from experiments,since the pulling rates used in experiments are often much slower than those in SMD simulations.Furthermore,we showed that a higher loading stiffness can produce higher precision of calculation of energy landscape because it yields a lower mean value and narrower bandwidth of work distribution in SMD simulations.     

输流粘弹性曲管的稳定性分析

根据变质量弹性系统Hamilton原理,用变分法建立了输流粘弹性曲管的运动微分方程,并用归一化幂级数法导出了输流粘弹性曲管的复特征方程组．以两端固支Kelvin-Voigt模型粘弹性输流圆管为例,分析了无量纲延滞时间和质量比对输流管道无量纲复频率和无量纲流速之间的变化关系的影响．在无量纲延滞时间较大时,粘弹性输流圆管的特点是它的第1、2、3阶模态不再耦合,而是在第1、第2阶上先发散失稳,然后在1阶模态上再发生单一模态颤振．     

溴胺酸Ullmann缩合反应工艺

采用强酸阳离子交换树脂-乙醇-铜粉催化体系代替传统工艺中硫酸-水-铜粉催化体系,对溴胺酸进行Ullmann缩合反应。考察了强酸离子交换树脂用量、有机溶剂种类及反应温度等因素对反应收率的影响。结果表明,在V(乙醇)∶V(水)=9∶1介质中,在溴胺酸、铜粉存在下,树脂用量为16g/L,在70℃下反应3h,溴胺酸缩合产物收率可达94.0%。反应中所使用的离子交换树脂、铜粉和乙醇均可回收再利用,强酸离子交换树脂重复使用5次后其催化活性仍未降低;乙醇回收率可达70%～80%,铜粉的回收率可达85%～90%。