混凝土中氯离子扩散纳米通道紧缩性和曲折性影响的分子动力学模拟

结合宏观和微观模型研究了混凝土中纳米通道紧缩性和曲折性对氯离子扩散系数的影响.采用分子动力学方法模拟了氯离子在纳米通道中的输运过程,给出了紧缩性和曲折性影响输运过程的微观机理,结合宏观Fick定律统计分析了模拟结果,得出了紧缩性和曲折性对氯离子扩散系数的影响程度.结果表明,通道壁面结合氯离子影响孔隙液中的粒子分布,使得壁面附近形成吸附自由氯离子的正电层,降低了氯离子的扩散速度;结合氯离子浓度越大,氯离子扩散系数越小.同时,通道壁面原子作用势影响孔隙液中粒子的分布,在壁面附近形成有序的粒子层;通道宽度越大,氯离子扩散系数越大.曲折的通道会强制改变氯离子的输运方向,降低氯离子的扩散系数.     

粗糙固体表面温度阶跃的分子动力学模拟

建立了粗糙纳通道内液体热传导的分子动力学模型,模拟研究了纳通道内液体的温度分布和液固界面处的温度阶跃现象,获得了液固相互作用强度、表面粗糙高度和壁面刚度对界面处温度阶跃的影响规律.研究结果表明:在固体壁面附近,液体温度偏离了线性分布,液固界面处出现了温度阶跃.与光滑表面相比,粗糙度的存在降低了液固界面处的温度阶跃程度.粗糙高度的增加扩大了液固相互作用面积,延长了近壁面附近的液体分子与固体之间的能量交换时间,强化了液固界面的能量传递,从而使得界面处温度阶跃降低.另外,提高液固相互作用强度或者降低固壁刚度均可使液固界面处温度阶跃程度减小.     

Some effects of interface on fluid flow and heat transfer on micro- and nanoscale

The interfacial effects on flow and heat transfer on micro/nano scale are discussed in this paper. Different from bulk cases where interfaces can be simply treated as a boundary, the interfacial effects are not limited to the interface on a microscale but could extend into a significant, even the whole domain of the flow and heat transfer field when the characteristic size of the domain is close to the mean free path （MFP） of the carriers inside an object. Most of microscale thermal phenomena result from interfacial interactions. Any changes in the interactions between the object and boundary particles, such as the force between fluid and solid wall particles, microstructure of interfaces, could affect thermal properties, flow and heat transfer characteristics and hence change thermal conductivity, velocity and temperature profiles, friction coefficient and thermal radiative properties, etc. The properties of nanostructure or flow and heat transfer features of fluid in micro/nanostructures not only depend on themselves, but also on the interaction with the interface because the interface impact can go deep inside the flow. The same fluid, same channel geometry but different wall materials could have different flow and heat transport characteristics on microscale.     

An equivalent 1D nanochannel model to describe ion transport in multilayered graphene membranes

Multilayered graphene-based membranes are promising for a variety of applications related to ion or molecule transport, such as energy storage and water treatment. However, the complex three-dimensional cascading nanoslit-like structure embedded in the membrane makes it difficult to interpret and rationalize experimental results, quantitatively compare with the traditional membrane systems, and quantitatively design new membrane structures. In this paper, systematic numerical simulations were performed to establish an equivalent onedimensional(1 D) nanochannel model to represent the structure of multilayered graphene membranes. We have established a quantitative relationship between effective diffusion length Leffand cross-section area Aeffof the1 D model and our recently developed two dimensional(2 D) representative microstructure for graphene membranes. We find that only in the cases of a relatively large lateral size L( ~100 nm) and a small slit size h( 2 nm), the effective diffusion length Leffand Aeffcan be calculated by an over-simplified but often used model. Otherwise, they show complex dependence on all three structural parameters of the 2 D structural model.Our equivalent 1 D nano-channel model can reproduce experimental results very well except for h 0.5 nm. The discrepancy could be attributed to the anomalous behaviour of molecules under nano-confinement that is not considered in our simulations. This model can also be extended to multilayered membranes assembled by other2 D materials.     

纳米管道中德拜层的电势分布

基于净电荷守恒理论,提出了一种新的计算细长纳米管道内德拜层重叠时电势分布和离子浓度分布的理论模型.为了验证双电层是否重叠,首先根据德拜层的准确定义,用经典的泊松-玻尔兹曼方程来确定有效德拜层的长度.当有效德拜层的长度超过管道高度的一半时,符合重叠条件.在综合考虑管道高度、泊松-玻尔兹曼方程及离子浓度的条件下,根据电荷守恒计算出电势分布和离子浓度分布.结果表明,随着管道高度减少,壁面和管道中心电势差也减小,与实验结果一致.