考虑相变的近场动力学热?力耦合模型及多孔介质冻结破坏模拟

多孔介质的传热传质现象广泛存在于自然界和工业领域中. 低温条件可能导致多孔介质中的组分发生相变, 并由此诱发材料损伤, 甚至导致结构失效破坏. 对这类破坏现象的预测需要精细化建模, 以能够反映物质的相变过程和材料的破坏特征. 本文采用热焓法改写经典的热传导方程, 在近场动力学框架下, 建立了一种考虑物质相变的热?力耦合模型, 发展了交错显式求解的数值计算方法, 进行了方板角冻结、热致变形和多孔介质冻结破坏等问题的模拟, 得到了方板的冻结特征、温度场和变形场的分布规律以及多孔介质的冻结破坏过程, 与试验和其他数值方法的结果具有较好的一致性. 研究表明, 本文所建立的考虑物质相变的近场动力学热?力耦合模型能够反映材料的非局部效应和物质相变潜热的影响, 准确捕捉相变过程中液固界面的演化特征, 再现多孔介质中材料相变、基质热致变形和冻结破坏过程, 突破了传统连续性模型求解这类破坏问题时面临的瓶颈, 为深入研究多孔介质冻融破坏过程和破坏机理提供了有效途径.      

水化硅酸钙纳米压痕分子动力学模拟方法优化

针对水化硅酸钙纳米压痕模型忽视了压头与基底之间相互作用的问题，由尺寸差异引起的金刚石压头难以计算的问题，以及Wittmann模型无法得到实际接触面积的问题，提出了新的模型与计算方法．结合分子动力学方法，采用金刚石压头-Wittmann模型基底的组合方式构建无定形态水化硅酸钙纳米压痕试验模型．在建模阶段，考虑到压头模型与基底模型粒子间尺寸差异，提出了等比例替换模型，通过公式推导并就不同尺寸模拟结果验证了等比例替换模型的可行性．在计算阶段，提出了局部前处理的弛豫方法进行模拟．确定最大荷载位置处的接触面积为546 nm2，进而求出水化硅酸钙模型硬度H为0.84 GPa、折合模量Er为30.52 GPa．并通过纳米压痕试验，验证了模拟结果的准确性，证明了模型的科学性，对今后水化硅酸钙(C-S-H)纳米层面的模拟具有重要借鉴意义．     

水凝胶多场耦合计算力学

作为一种具有多场耦合特性的智能柔体材料,水凝胶的制备技术、性能表征与结构应用得到迅速发展。本文在分析水凝胶本构理论和结构设计的基础上,提出了水凝胶多场耦合计算力学的基本方法和范式,包括微观粗粒化分子动力学模拟和宏观耦合有限元方法等,计算了化学-力学耦合作用下水凝胶材料与结构的变形和应力,给出了多个数值算例与结果比较。研究指出多场耦合计算力学将成为水凝胶材料和结构分析的主要手段,并推动水凝胶等这类智柔材料的性能设计与工程应用。     

无定形水化硅酸钙纳米压痕模拟及卸载段处理

基于预测水泥及其水化物体积性能的简化物理模型Wittmann模型,结合分子动力学研究方法,构建水 化硅酸钙(C-S-H)凝胶模型用来模拟纳米压痕实验．在弛豫阶段使用高温淬火方法将模型转变为无定形态,并 测定模型高温淬火前后的径向分布函数,确定了无定形态下的水化硅酸钙(C-S-H)压痕模型,计算得出荷载深 度曲线 （P-h 曲线）．考虑到高温淬火对模型内粒子热力学运动的影响以及带来的位错效应,分别采用 OliverPharr方法与 Cheng-Cheng 方法对荷载深度曲线的卸载段进行分析处理．其中 Oliver-Pharr方法计算得到硬度 H 为 0.92 GPa,折合模量 Er为 29.56 GPa;Cheng-Cheng方法计算得到折合模量 Er为(34.92±7.57) GPa．与文献结 果及标准试块实验结果进行对照,探究两种计算方法的合理性及适用范围,并提出研究展望     

水泥基材料的化学-力学耦合作用

水泥石良好的粘结性能和力学性能决定水泥基材料和结构的耐久性.通过试验和理论研究,发现水泥石中含钙水化物质,特别是氢氧化钙Ca(OH)_2和水化硅酸钙C-S-H在化学腐蚀作用下的流失是一个复杂的过程.假定水泥基材料为宏观均匀材料,引入考虑两种水化物不同扩散过程的化学扩散模型.提出了新的化学-力学损伤本构模型,描述水泥基材料在不同化学腐蚀下的应力应变关系.综合应用提出的水泥基材料的化学-力学损伤本构关系和化学扩散模型,可以较好地反映水泥石具有时间效应的力学特性.     

减阻用表面活性剂溶液分子动力学模拟研究进展

减阻用表面活性剂在能源动力及化工领域有着广泛应用,在管道流体中加入少量表面活性剂可以使流动阻力大大降低从而节约能源,对于表面活性剂减阻机理的讨论也是近些年学者关注的热点之一.本文不仅对课题组前些年在表面活性剂溶液流变性、湍流减阻、减阻与传热的相关性、布朗动力学模拟方面的工作进行了概述,而且详细介绍了近三年来在表面活性剂粗粒化分子动力学模拟方面的研究成果.粗粒化模拟是近年来发展起来的方法,目前已广泛应用于化学、生物等诸多领域.在粗粒化分子动力学模拟方面的工作包括:表面活性剂溶液的流变性能与微观结构、表面活性剂溶液湍流减阻机理研究、湍流减阻失效分析三个部分.通过对表面活性剂溶液分子动力学模拟研究进展的回顾,作者认为,利用粗粒化分子动力学模拟方法可以合理揭示表面活性剂胶束的结构与流变性的对应关系,对胶束的断裂与再连接能力进行多维度的评价,如胶束的拉伸能、断裂能、最大拉伸长度、结合能、$\zeta$电势、疏水基驱动作用等方面.并对"黏弹说"减阻机理进行分子模拟层面的验证,对实际应用中的湍流减阻失效原理进行初步分析.最后,根据对近几年分子动力学模拟工作的总结,展望了未来粗粒化分子动力学模拟在表面活性剂方面的研究方向.      

减阻用表面活性剂溶液分子动力学模拟研究进展

减阻用表面活性剂在能源动力及化工领域有着广泛应用,在管道流体中加入少量表面活性剂可以使流动阻力大大降低从而节约能源,对于表面活性剂减阻机理的讨论也是近些年学者关注的热点之一.本文不仅对课题组前些年在表面活性剂溶液流变性、湍流减阻、减阻与传热的相关性、布朗动力学模拟方面的工作进行了概述,而且详细介绍了近三年来在表面活性剂粗粒化分子动力学模拟方面的研究成果.粗粒化模拟是近年来发展起来的方法,目前已广泛应用于化学、生物等诸多领域.在粗粒化分子动力学模拟方面的工作包括:表面活性剂溶液的流变性能与微观结构、表面活性剂溶液湍流减阻机理研究、湍流减阻失效分析三个部分.通过对表面活性剂溶液分子动力学模拟研究进展的回顾,作者认为,利用粗粒化分子动力学模拟方法可以合理揭示表面活性剂胶束的结构与流变性的对应关系,对胶束的断裂与再连接能力进行多维度的评价,如胶束的拉伸能、断裂能、最大拉伸长度、结合能、ζ电势、疏水基驱动作用等方面.并对"黏弹说"减阻机理进行分子模拟层面的验证,对实际应用中的湍流减阻失效原理进行初步分析.最后,根据对近几年分子动力学模拟工作的总结,展望了未来粗粒化分子动力学模拟在表面活性剂方面的研究方向.     

一种孔隙介质力学模型及在水泥基材料的应用

基于细观力学和断裂力学的基本理论提出一个新的分析模型, 对孔隙介质的力学性能进行了分析. 依据孔隙介质内部孔隙的几何描述和状态参数,如孔隙率、形状、尺度及分布等,通过等效夹杂理论获得孔隙介质的等效本构方程,其最终变量为应力、应变和孔隙的形态参数. 根据断裂理论中材料承受载荷作用下破坏增长过程中的能量守恒,对孔隙介质变形过程中机械能、弹性应变能和载荷提供的势能进行分析, 根据能量守恒定律建立能量守恒方程,其最终变量也为应力、应变和孔隙的形态参数. 根据等效本构方程和能量守恒方程,获得孔隙介质承受载荷作用下的应力应变关系. 最后将该力学模型应用于水泥基材料,计算水泥基材料的力学性能并与文献中的结果进行对比分析,结果显示模型的计算结果准确有效.      

水泥水化的微结构与性能演化研究进展

水泥是一类重要的工程结构材料,其力学性能依赖于水泥的水化过程．综述了水泥水化的微结构和性能演化的研究进展;评述了研究水泥水化过程的实验方法和理论方法;详细介绍和评述了水泥水化的微结构仿真模型、力学分析模型以及建立微结构．性能关系的基本方法．分析和展望了未来水泥水化的主要问题和研究方向．     

黄土斜(边)坡表层冻结效应及其稳定响应

中国黄土分布于季节性冻土区,年复一年的冻融作用对具有特殊结构黄土斜(边)坡的稳定性有很大影响,促发了大量黄土斜(边)坡灾害,制约着地区经济发展。深入研究冻融作用机理,对减轻黄土斜(边)坡灾害有重要的理论和现实意义。针对黄土斜(边)坡灾害及冻融作用特点,利用表层冻结温度场数值模拟、冻结前后地下水聚集模型分析及实例验证分析等方法、手段,揭示边坡表层土体冻结过程、坡体内地下水集聚过程,探讨黄土斜(边)坡表层冻结效应及其稳定响应。结果是: (1)表层冻结作用由表及里进行,大约在冻结3个月后达到当地最大冻深; (2)以简化的地下水聚集模型分析,推导得到坡体内地下水浸润线方程; (3)冻结滞水作用可使黄土斜(边)坡稳定性降低约25%。     

Modeling of Rock Permeability Damage and Repairing Dynamics Due to Invasion and Removal of Particulate from Drilling Fluids

The investigation discussed in this paper was motivated by the need for model which is able to simulate both permeability reduction of hydrocarbon formations due to the mud-component invasion during over-balance drilling, casing/cementing, workover operations, and dynamics of permeability repairing during well cleanup. The paper focuses on development and validation of model to describe internal mud cake (IMC) dynamics, placing special emphasis on dynamics of the IMC removing during well cleanup procedure. Set of laboratory experiments with clay slurry injection and subsequent brine water backflow in samples of Bentheimer sandstone is discussed. The specific of these experiments is that backflow was carried out with alternating rates (“multirate” backflow). It is shown that the conventional deep-bed filtration model is not able to reproduce the dynamics of multirate backflow. The stochastic model we suggest takes into account pore size distribution and describes the mobilization of trapped particles within individual groups of pores within a “pore ensemble.” We provide simulation results to show that the suggested model reasonably reproduces permeability dynamics during both clay slurry injection and brine water backflow stages.     

Crystallization,pore relaxation and micro-cryosuction in cohesive porous materials

A poro-elastic analysis is undertaken to account for the pressure time history of water-infiltrated pores within a material subjected to freezing. The thermodynamic-mechanical equilibrium of undercooled water and ice crystal, and Poiseuille-like flow through the connection channels, combine to reveal three successive mechanisms: in-pore crystallization, in-pore partial melting and a micro-cryosuction process, driving liquid water from the yet unfrozen pores to the frozen sites. The model turns out to be apt to predict the macroscopic relaxation process observed at the onset of crystallization as reported in the literature for cement-based materials. To cite this article: O. Coussy, T. Fen-Chong, C. R. Mecanique 333 (2005).     

应用碱性水泥外掺剂固化天津海积软土的试验研究

天津海积软土具有高含水量、低强度、高压缩性、低pH值等特征,不能直接满足工程建设需要,必须进行人工处理。在水泥土搅拌法中使用适量碱性外掺剂NaOH或Na2CO3,可以提高桩身水泥土强度和复合地基承载力,同时能节省大量水泥,降低工程费用。现场试验中将海积软土与分别掺入0.5%NaOH和0.5%Na2CO3的10%水泥就地搅拌,形成两种新型水泥土,在与原状土及20%纯水泥土进行比较后,发现碱性外掺剂可以促使生成大量针状、棒状或纤维状水化硅酸钙晶体,抑制了能产生膨胀作用的钙矾石的生成,同时,有Ca(OH)2晶体析出,它们共同构成土颗粒间和土颗粒表面的充填物和包裹物,使水泥固化土的孔隙明显减小,密度和强度得到极大提高。检测结果显示水泥土强度提高了20%以上,复合地基承载力不小于120kPa。     

Modeling of cementitious materials exposed to isothermal calcium leaching,considering process kinetics and advective water flow. Part 2: Numerical solution

The second part of the paper presents numerical solutions of the mathematical model of hydro-chemo-mechanical behavior of cementitious materials exposed to contact with deionized water of part 1. The model defines kinetics of the calcium leaching process instead of a direct application of a curve describing equilibrium between solid calcium in the material skeleton and the calcium dissolved in the pore solution. It further takes into account the advective flux of calcium ions. Both aspects are new as compared to previous models. The weak form of the governing equations of the model is derived first using the Galerkin method. Then, the equations are discretized in space with finite elements and in time domain with finite differences, and finally the procedures used for numerical solution of their discretized form are presented. Three numerical examples are solved to test the numerical solution procedure proposed and demonstrate its robustness for solution of 1D and 2D problems concerning fast and slow leaching of cement-based materials. The effect of various factors on the results concerning chemical degradation of structures made of cementitious materials is analyzed as well.     

A stochastic model for the permeability characteristics of saturated cemented porous media undergoing freezing

As the temperature of a saturated porous medium drops, the water in the pores starts to freeze. Since the temperature at which the phase change takes place is dependent on the pore size, the permeability of the medium changes continuously. Simultaneously, due to the expansion of water on freezing, it is forced to migrate through the pore body thus inducing stresses in material matrix. The stresses developed and the consequent frost damage are therefore dependent on the change in the permeability characteristics of the medium on freezing. This paper deals with the numerical prediction of permeability characteristics of porous cemented media saturated with water undergoing progressive freezing.A bond percolation model is used to generate the pore structure according to an assumed poresize distribution. Permeability of the medium at various temperatures is computed by solving the network problem. The computed results are compared with other analytical and experimental results. The proposed model predicts a threshold temperature below which permeability drops to zero. This phenomenon is crucial in developing a deeper understanding of the mechanism of frost damage to cemented porous materials such as bricks, stone, concrete, etc.     

Poromechanics of freezing materials

When subjected to a uniform cooling below the freezing point a water-infiltrated porous material undergoes a cryo-deformation resulting from various combined actions: (i) the difference of density between the liquid water and the ice crystal, which results in the initial build-up of an in-pore pressure at the onset of crystallization; (ii) the interfacial effects arising between the different constituents, which eventually govern the crystallization process in connection with the pore access radius distribution; (iii) the drainage of the liquid water expelled from the freezing sites towards the air voids; (iv) the cryo-suction process, which drives liquid water towards the already frozen pores as the temperature further decreases; (v) the thermomechanical coupling between the solid matrix, the liquid water and the ice crystal. We work out a comprehensive theory able to encompass this whole set of actions. A macroscopic approach first provides the constitutive equations of freezing poroelastic materials, including the interfacial energy effects. This approach reveals the existence of a thermodynamic state function—namely the liquid saturation degree as a function of the temperature only. The macroscopic ice-dependent poroelastic properties are then upscaled from the knowledge of the elastic properties of the solid matrix, of the pore access radius distribution, and of the capillary curve. The theory is finally illustrated by analysing quantitatively the effects of the cooling rate and of the pore radius distribution upon the cryo-deformation of water-infiltrated porous materials. The theory succeeds in accounting for the experimentally observed shrinkage of embedded air voids, while predicting the partial melting of the ice already formed when the cooling suddenly stops.     

Elastic behavior of saturated porous materials under undrained freezing

The elastic behavior of saturated porous materi- als under undrained freezing is investigated by using a poro- mechanical approach. Thermodynamic equilibria are used to describe the crystallization process of the partially frozen solution in bulk state and confined state in pores. By phase transition at freezing, fusion energy, thermal contraction of solid, solution and ice crystals, volume changes of crystallization build up remarkable pore pressure that induces expansion or shrinkage of solid matrix. Owing to the lower chemical potential when pore water mixes with salts, fewer ice forms in pores. Penetration of ice into the porous materials increases the capillary pressure, but limits effect on the pore liquid pressure and the strain of solid matrix. On the contrary, the pore pressure induced by solution density rises as salt concentration increases and causes significant shrinkage of solid matrix.     

Mechanics of water pore formation in lipid membrane under electric field

Transmembrane water pores are crucial for sub-stance transport through cell membranes via membrane fusion, such as in neural communication. However, the molecular mechanism of water pore formation is not clear. In this study, we apply all-atom molecular dynamics and bias-exchange metadynamics simulations to study the pro-cess of water pore formation under an electric field. We show that water molecules can enter a membrane under an electric field and form a water pore of a few nanometers in diame-ter. These water molecules disturb the interactions between lipid head groups and the ordered arrangement of lipids. Fol-lowing the movement of water molecules, the lipid head groups are rotated and driven into the hydrophobic region of the membrane. The reorientated lipid head groups inside the membrane form a hydrophilic surface of the water pore. This study reveals the atomic details of how an electric field influences the movement of water molecules and lipid head groups, resulting in water pore formation.