基于几何重建的气液两相流孔隙尺度模拟

本文基于二维micro CT扫描图像进行数值重构得到三维多孔介质几何模型,采用Shan-Chen多相格子Boltzmann方法(LBM)建立适用不规则几何边界区域内气液两相流动数值模型,在此基础上对复杂多孔介质内的两相流动过程进行孔隙尺度模拟。结果表明,气-液两相流动受限于多孔介质的复杂孔隙结构,气液表面张力、壁面润湿特性以及进出口压差对两相流动特性将产生明显影响。     

气液两相流体绕方柱流动的数值模拟

本文详细给出了气液两相流动双流体模型下的各控制方程组和相间作用力,通过将气泡引起的紊流与剪切引起的紊流线性叠加给出了气液两相流动的紊流模型。通过给出的边界条件,采用ＩＴＡ－ＩＰＳＡ算法对垂直上升的气液两相流横向冲刷方柱引起漩涡证替脱落的过程进行了数值模拟,得到了流场和局部含气率变化的示意图,数值模拟与试验的结果基本一致。     

非定常粘性空化流动模型及其数值计算

基于气液两相当地均相介质模型,本文给出了一种模拟非定常粘性空化流动的计算模型。认为空化绕流流场中流动介质是一种当地均匀的气液混相物。控制方程采用了应用两相流模型的N-S方程。基于液相和气相的状态方程推导了混合介质密度的表达式。为了保证数值计算的稳定性,控制方程的数值求解采用了TVD-MacCormack格式。为了评价计算模型的可靠性,分别计算了绕台阶和管道水锤的空化流动,所得结果是合理的,说明该方法可以用于空化流动的数值计算。     

强制循环到自然循环过渡过程中流动不稳定性的研究

本文对安装有引射器的回路系统从强制循环到自然循环的过渡特性进行了实验研究和数值模拟，实验结果表明，在过渡过程中、当加热功率超过某一限度，系统内将发生密度波型汽液两相流动不稳定性，危及设备的安全运行。数值模拟采用汽液两相热力学非平衡模型以考虑过冷沸腾对流动不稳定性的影响，使用迭代解法求解差分方程，数值模拟结果与实验结果相当一致。     

Y型微通道气液两相流的数值模拟

针对Y型微通道气液两相流的数值模拟,建立了适用于微通道气液两相流的计算模型,采用CFD方法对微通道内流体的流动进行了数值研究,分析了微通道内流动状态、气泡形状以及生成周期,模拟了Y型微通道气液两相流弹状流的形成过程,并对弹状流的压力、速度、壁面剪切应力的分布、变化趋势及原因进行了深刻剖析,揭示了弹状流流动规律,为进一步加强弹状流应用打下基础,为微通道中的气液两相流动提供了可靠的理论依据。     

管线中气—液两相流动数值模拟

石油、天然气开采和输运过程中大量使用管道输运。在天然气的输运过程中，常常会有凝析成份析出，构成气液两相流动。在海洋、沙漠边际油藏开采中，为了节省投资和运行费用，也倾向于采用油气混输方案。气液混输技术在石油工业中有着重要的发展前景。为了发展具有我国自主知识产权的稳态、非稳态管线气—液两相流动数值模拟软件，我们使用双流体模型，建立了一维气—液两相流动的非线性数学模型，并使用时间相关法求解了非线性方程组，对若干算例进行了数值模拟。     

循环流化床内颗粒团运动的数值模拟

本文引入聚合力来表征稠密气固两相流动中颗粒所受到的团聚效应,井将颗粒团视为床内的离散相,建立了颗粒团的碰撞、形成及破碎模型。用此模型对循环流化床的两相流动进行数值模拟,得到了较详细的床内流动特性。计算结果表明,用本文的模型和算法模拟工程意义上的循环流化床内的两相流动是可行的。     

汽机末级静叶平衡态湿蒸汽流动数值模拟

本文对存在汽、液平衡态相变的两相流动建立了完全欧拉坐标系统下的数理模型。通过引入考虑真实流体性质的数值算法,并直接从IAPWS水及水蒸汽性质数据库中获取流体工质的性质,使数值计算的精度得到显著提高。采用包括LU-SGS-GE隐式格式和改良型高精度、高分辨率的MUSCL TVD格式的时间推进算法求解平衡态两相流动控制方程组以及低Reynolds数双方程湍流模型,对某汽轮机末级静叶进行了数值模拟,计算结果表明本文采用的模型及方法在某些条件下可以对叶栅主要性能参数进行准确的预测。     

黏性液体中单个气泡上升的形状特性

采用基于Level Set方法的直接数值模拟技术对黏性液体中单个气泡的上升运动进行三维模拟.数值模拟采用拟单相流模型处理气泡内外的气液两相流动,应用Level Set方法捕捉运动气泡的变形.针对Eo数从O(0)～O(2),Mo数从O(-11)～O(2)的流动范围,重点研究了上升气泡的形状特性,并与经典的气泡形状图谱进行了比较.模拟结果表明,上升气泡的形状与无量纲参数(Eo、Mo和Re)密切相关.在高Re的扁椭球区域,数值发现了气泡形状的周期性振荡行为.     

离心式喷嘴内气液两相流动的数值模拟

求解三维不可压NS方程,并应用VOF方法捕获气液分界面,计算不同压降下离心式喷嘴内的气液两相流动状况,研究了不同压降对喷嘴内流动的影响。计算很好地模拟了喷嘴内的气液两相流动,并得到了出口液膜速度、喷雾锥角以及液膜厚度等参数,数值计算所得结果同试验符合得较好,好于经验公式的结果。     

摄动有限体积法重构近似高精度的意义

研讨有限体积(FV)方法重构近似高精度的作用问题.FV方法中积分近似采用中点规则为二阶精度时,重构近似高精度(精度高于二阶)的意义和作用是一个有争议的问题.利用数值摄动技术[1,2]构造了标量输运方程的积分近似为二阶精度、重构近似为任意阶精度的迎风型和中心型摄动有限体积(PFV)格式.迎风PFV格式无条件满足对流有界准则(CBC),中心型PFV格式为正型格式,两者均不会产生数值振荡解.利用PFV格式求解模型方程的数值结果表明:与一阶迎风和二阶中心格式相比,PFV格式精度高、对解的间断分辨率高、稳定性好、雷诺数的适用范围大,数值地"证实"重构近似高精度和PFV格式的实际意义和好处.     

Interaction between the end groups and the main chain of conjugated polymers by time-resolved EPR and fluorescence spectroscopy

ABSTRACT

Interaction between a zinc porphyrin (ZnPor) as the end-group and poly(9,9-di-n-octylfluorene-2,7-vinylene) (PFV) as the main chain in a porphyrin end-modified fluorescent conjugated polymer, ZnPFV, was studied by time-resolved electron paramagnetic resonance (EPR) and fluorescence spectroscopy. While fluorescence from the PFV part of ZnPFV showed a spectral profile almost identical to that of a PFV oligomer without end-modification, the emission spectrum of the ZnPor part exhibited a much broader profile compared to that of the reference zinc porphyrin monomer. Based on the analysis of lifetimes and quantum yields, it was found that radiative rate constant of the ZnPor part was enhanced by nearly three times. The observed unusual enhancement in the radiative rate constant was rationalised in terms of a partial π-conjugation between the end group and the main chain, as a result of co-planarisation in fluid solution. On the other hand, the time-resolved EPR spectrum of ZnPFV at 100?K basically showed a similar spectral pattern to that of the reference zinc porphyrin, but with significant differences in zero-field spitting parameters and initial population ratios. The π-system of the excited triplet state is deduced to deviate from D_4h symmetry in the end zinc porphyrin groups. The obtained results show that interaction of the porphyrin end group with the main chain of the polymer significantly influences the excited singlet state properties of the porphyrin, while its triplet state properties were affected to a lesser extent.     

Stable green light-emission from poly[9,9-bis(4′-n-octyloxyphenyl)fluorenyl-2,7-vinylene] synthesized via the Gilch polymerization route

A new fluorene-containing poly(arylenevinylene) derivative, poly[9,9-bis(4-octyloxyphenyl)fluorenyl-2,7-vinylene] (PBOPFV), was synthesized via the Gilch polymerization route and its light-emission properties were characterized and compared with those of poly(9,9-di-n-octylfluorenyl-2,7-vinylene) (PFV). As is the case for poly(alkylfluorene)s, PFV exhibits a long-wavelength emission that is additional to its emission in the blue-green region after thermal annealing or the passage of current. We have successfully suppressed this long-wavelength emission by introducing an octyloxyphenyl group at the 9-position of the fluorene group. PBOPFV produces PL emission maxima at 478 and 510 nm and no significant changes were found in its PL emission spectrum even after thermal annealing at 150 °C for 2 h. Light-emitting devices were fabricated with ITO/PEDOT:PSS/polymer/LiF/Al configurations. The EL spectrum of the device constructed using PFV was found to undergo significant changes during device operation, whereas the EL spectrum of the device constructed using PBOPFV was found to be stable.     

Strong visible‐light photovoltaic effect in multiferroic Pb(Fe1/2V1/2)O3 bulk ceramics

The multiferroic Pb(Fe_1/2V_1/2)O₃ (PFV) bulk ceramic was fabricated by a conventional ceramic sintering method. The strong visible‐light photovoltaic effect in Sn‐doped‐In₂O₃(ITO)/PFV/ITO structure capacitor was observed. The open‐circuit voltage was up to ～0.7 V, which was much higher than the value (～0.3 V) in BiFeO₃ film. The photo‐excited electric current is almost proportional to the incident light illumination intensity. The good visible‐light photovoltaic makes PFV ceramic a potential candidate for practical application in solar cell devices.

     

双液相电流变液的光学透射特征

液-液分散体系是一类重要的软物质,双液相电流变液属于液-液分散体系.在外加电场作用下,双液相电流变液内部结构可以发生改变,因而导致它的各种物理性能变化.本项工作研究了在电场与光场共同作用下的双液相电流变液的光学性能,了解其可调节透射率特征.     

Physics of the liquid-liquid critical point

Within the inherent structure thermodynamic formalism introduced by Stillinger and Weber [Phys. Rev. A 25, 978 (1982)]], we address the basic question of the physics of the liquid-liquid transition and of density maxima observed in some complex liquids such as water by identifying, for the first time, the statistical properties of the potential energy landscape responsible for these anomalies. We also provide evidence of the connection between density anomalies and the liquid-liquid critical point. Within the simple (and physically transparent) model discussed, density anomalies do imply the existence of a liquid-liquid transition.     

Liquid-liquid phase transition in water

Water shows anomalies different from most of other materials.Different sceniaros have been proposed to explain water anomalies,among which the liquid-liquid phase transition(LLPT)is the most discussed one.It attributes water anomalies to the existence of a hypothesized liquid-liquid critical point(LLCP)buried deep in the supercooled region.We briefly review the recent experimental and theoretical progresses on the study of the LLPT in water.These studies include the discussion on the existence of the first order LLPT in supercooled water and the detection of liquid-liquid critical point.Simulational results of different water models for LLPT and the experimental evidence in confined water are also discussed.     

Layering of confined water between two graphene sheets and its liquid-liquid transition

Molecular dynamics(MD) simulations are performed to explore the layering structure and liquid–liquid transition of liquid water confined between two graphene sheets with a varied distance at different pressures. Both the size of nanoslit and pressure could cause the layering and liquid–liquid transition of the confined water. With increase of pressure and the nanoslit's size, the confined water could have a more obvious layering. In addition, the neighboring water molecules firstly form chain structure, then will transform into square structure, and finally become triangle with increase of pressure. These results throw light on layering and liquid–liquid transition of water confined between two graphene sheets.     

Liquid—liquid interface in a binary mixture of associating fluids exhibiting a closed-loop immiscibility

We investigate the structure and thermodynamic properties of the liquid-liquid interface for a two-component mixture of associating fluids, exhibiting the closed-loop liquid-liquid immiscibility. In the study we apply the density functional approach and evaluate the density profiles, the ratio of unbound particles and the surface tension in order to investigate how those properties depend on the association energy.     

Liquid polyamorphism: Possible relation to the anomalous behaviour of water

We present evidence from experiments and computer simulations supporting the hypothesis that water displays polyamorphism, i.e., water separates into two distinct liquid phases. This concept of a new liquid-liquid phase transition is finding application to other liquids as well as water, such as silicon and silica. Specifically, we investigate, the relation between changes in dynamic and thermodynamic anomalies arising from the presence of the liquid-liquid critical point in (i) Two models of water, TIP5P and ST2, which display a first order liquid-liquid phase transition at low temperatures; (ii) the Jagla model, a spherically symmetric two-scale potential known to possess a liquid-liquid critical point, in which the competition between two liquid structures is generated by repulsive and attractive ramp interactions; and (iii) A Hamiltonian model of water where the idea of two length/energy scales is built in. This model also displays a first order liquid-liquid phase transition at low temperatures besides the first order liquid-gas phase transition at high temperatures. We find a correlation between the dynamic fragility crossover and the locus of specific heat maxima C_P^max (“Widom line”) emanating from the critical point. Our findings are consistent with a possible relation between the previously hypothesised liquid-liquid phase transition and the transition in the dynamics recently observed in neutron scattering experiments on confined water. More generally, we argue that this connection between C_P^max and the dynamic crossover is not limited to the case of water, a hydrogen bonded network liquid, but is a more general feature of crossing the Widom line, an extension of the first-order coexistence line in the supercritical region. Dedicated to Armin Bunde on the occasion of his 60th birthday.