阴离子Gemini表面活性剂在油/水界面行为的分子动力学模拟

采用分子动力学方法研究了磺酸盐型阴离子Gemini表面活性剂在油/水界面的吸附行为, 考察了不同长度的连接基(Spacer)对表面活性剂在界面的聚集形态及界面性质的影响. 密度分布和微观结构信息显示, Gemini表面活性剂能在油/水界面形成单层膜结构. Gemini表面活性剂能使油/水界面的厚度显著增大, 并使界面形成能降低. 当连接基为6个碳时, 此类磺酸盐型Gemini表面活性剂的界面厚度最大, 形成的界面最稳定. 连接基长度对Gemini表面活性剂单层膜周围的水分子和Na⁺的吸附结构影响不大, 但是能影响水分子的扩散行为.     

硫化锌与硫化锌/氧化锌异质结纳米线的化学气相沉积法制备与表征

介绍一种利用石墨还原快速制备大量硫化锌纳米线的方法,并分别合成了超晶格型、双轴型、核/壳型的硫化锌/氧化锌异质结纳米线。所合成的硫化锌纳米线存在六方纤锌矿和立方闪锌矿两种晶型,纳米线长度达几十微米,直径在20-50 nm,直径均匀且产量很高。在具有双轴型的硫化锌/氧化锌异质结中,首次发现具有超结构特征的氧化锌。HRTEM分析表明,硫化锌/氧化锌超晶格异质结界面为ZB-ZnS(111)∥ZnO(0001),而核/壳型异质结界面为W-ZnS(0001)∥ZnO(0001),这三个晶面分别为各自晶体的极性面,即所合成的硫化锌/氧化锌异质结中极性面相互平行。对ZnS 和ZnS/ZnO 异质结的生长机制进行了探讨,并对硫化锌纳米线与硫化锌/氧化锌异质结的光学性质进行了分析。     

煤氧化增重现象中的控制反应及其动力学解析

以热重实验中的煤氧化增重现象为线索, 对400 ℃前煤氧化的反应机理和动力学过程进行了理论研究. 借助于平行反应理论, 将煤低中温氧化过程简化为3 个平行的竞争反应, 包括水分析出、氧吸附和固相氧化产物分解的反应以及直接的“burn-off”反应. 通过对不同氧体积浓度(10%, 21%和40%)下的实验数据全过程上的非线性最小二乘法拟合, 确定出各反应的动力学参数以及相应的温度作用范围. 模化的结果与实验数据高度贴近, 证明了反应模型和计算方法的可靠性. 煤低中温氧化过程中的质量变化, 主要是由氧吸附反应和固相氧化产物的分解反应所控制的; 由直接的“burn-off”反应所引起的质量变化则相对较小. 煤氧化增重现象对应的反应及动力学过程并不能由单一反应模型来近似. 氧浓度的提高导致氧吸附反应和固相氧化产物的分解反应加剧, 而“burn-off”反应受氧浓度的影响并不显著, 这是由用于解析动力学参数而选定的实验数据的温度范围和特征所决定的.     

SPH方法在液固撞击数值模拟中的应用

对液滴分别采用光滑粒子流体动力学(SPH)和任意拉格朗日-欧拉(ALE)两种方法模拟液滴高速冲击有机玻璃(PMMA)过程中液滴的变形、固体结构的损伤.结果表明:两种算法中结构表面的损伤情况与Brunton实验数据吻合,证明了数值分析方法的可行性和精确性;此外,对比发现SPH方法模拟液固撞击过程更具有优势.利用SPH方法分析实际工程问题,验证了两种工程处理技术可以有效地提高螺旋桨抗雨水的冲击能力.     

The effect of interfacial energy anisotropy on planar interface instability in a succinonitrile alloy under a small temperature gradient

The morphological stability of a planar interface with different crystallographic orientations is studied under a small positive temperature gradient using a transparent model alloy of succinonitrile.Novel experimental apparatus is constructed to provide a temperature gradient of about 0.37 K/mm.Under this small temperature gradient,the planar interface instability depends largely on the crystallographic orientation.It is shown experimentally that the effect of interfacial energy anisotropy on planar interface stability cannot be neglected even in a small temperature gradient system.Higher interfacial energy anisotropy leads the planar interface to become more unstable,which is different from the stabilizing effect of the interfacial energy on the planar interface.The experimental results are in agreement with previous theoretical calculations and phase field simulations.     

Monolithic approach to thermal fluid-structure interaction with nonconforming interfaces

This paper presents a monolithic approach to the thermal fluid-structureinteraction(FSI) with nonconforming interfaces.The thermal viscous flow is governedby the Boussinesq approximation and the incompressible Navier-Stokes equations.Themotion of the fluid domain is accounted for by an arbitrary Lagrangian-Eulerian(ALE)strategy.A pseudo-solid formulation is used to manage the deformation of the fluid do-main.The structure is described by the geometrically nonlinear thermoelastic dynamics.An efficient data transfer strategy based on the Gauss points is proposed to guarantee theequilibrium of the stresses and heat along the interface.The resulting strongly coupledset of nonlinear equations for the fluid,structure,and heat is solved by a monolithicsolution procedure.A numerical example is presented to demonstrate the robustness andefficiency of the methodology.     

Coupling of discrete-element method and smoothed particle hydrodynamics for liquid-solid flows

Particle based methods can be used for both the simulations of solid and fluid phases in multiphase medium, such as the discrete-element method for solid phase and the smoothed particle hydrodynamics for fluid phase. This paper presents a computational method combining these two methods for solid-liquid medium. The two phases are coupled by using an improved model from a reported Lagrangian-Eulerian method. The technique is verified by simulating liquid-solid flows in a two-dimensional lid-driven cavity.     

非一致性界面热流固耦合作用的整体求解

提出了非一致性界面热流固耦合作用整体求解的一种方法．热流体求解基于Boussinesq假设和不可压缩的Navier-Stokes方程．流体区域的运动采用任意Lagrange-Euler（ALE）方法．拟固体元方法实现流体区域的变形．使用几何非线性的热弹性动力学描述固体运动．为了保证界面处应力和传热的平衡,采用了基于Gauss积分点的数据交换方法,对热流固耦合最终形成的强非线性方程实现整体求解．数值实例分析表明该方法的健壮性和有效性．     

The Sensitivity Analysis for the Flow Past Obstacles Problem with Respect to the Reynolds Number

In this paper, numerical sensitivity analysis with respect to the Reynolds number for the flow past obstacle problem is presented. To carry out such analysis, at each time step, we need to solve the incompressible Navier-Stokes equations on irregular domains twice, one for the primary variables; the other is for the sensitivity variables with homogeneous boundary conditions. The Navier-Stokes solver is the augmented immersed interface method for Navier-Stokes equations on irregular domains. One of the most important contributions of this paper is that our analysis can predict the critical Reynolds number at which the vortex shading begins to develop in the wake of the obstacle. Some interesting experiments are shown to illustrate how the critical Reynolds number varies with different geometric settings.     

THE ADAPTIVE IMMERSED INTERFACE FINITE ELEMENT METHOD FOR ELASTICITY INTERFACE PROBLEMS

In this paper, we propose adaptive finite element methods with error control for solving elasticity problems with discontinuous coefficients. The meshes in the methods do not need to fit the interfaces. We establish a residual-based a posteriori error estimate which is $λ$-independent multiplicative constants; the Lamé constant $λ$ steers the incompressibility. The error estimators are then implemented and tested with promising numerical results which will show the competitive behavior of the adaptive algorithm.