Molecular simulations of charged complex fluids: A review

Molecular simulation plays an increasingly important role in studying the properties of complex fluid systems containing charges,such as ions,piezoelectric materials,ionic liquids,ionic surfactants,polyelectrolytes,zwitterionic materials,nucleic acids,proteins,biomembranes and etc.,where the electrostatic interactions are of special significance.Several methods have been available for treating the electrostatic interactions in explicit and implicit solvent models.Accurate and efficient treatment of such interactions has therefore always been one of the most challenging issues in classical molecular dynamics simulations due to their inhomogeneity and long-range characteristics.Currently,two major challenges remain in the application field of electrostatic interactions in molecular simulations;(i)improving the representation of electrostatic interactions while reducing the computational costs in molecular simulations;(ii)revealing the role of electrostatic interactions in regulating the specific properties of complex fluids.In this review,the calculation methods of electrostatic interactions,including basic principles,applicable conditions,advantages and disadvantages are summarized and compared.Subsequently,the specific role of electrostatic interactions in governing the properties and behaviors of different complex fluids is emphasized and explained.Finally,challenges and perspective on the computational study of charged systems are given.

Challenging multiphase complex fluids for applications

Modern processing technology is calling the scientific understanding of dynamic processes,where the science of complex fluids plays a central role.We summarize our recent efforts using the generic approaches of multi-scale physics of complex fluids on apparently irrelevant processes,i.e.the mixing of polymer blends,the processing of thermoplastic(TP) toughened thermosetting(TS) composites using phase separation of TP in TS,as well as the enhanced oil recovery using polymer soft gel.It is emphasized that the thorough physical understanding in multi-scales of time and space through the joint efforts of experiment and theory in each scale is the key issue for the modeling of various processes.

The influence factors of NMR logging porosity in complex fluid reservoir

Porosity is a basic parameter for evaluating reservoir,and NMR logging is an effective method to obtain the porosity. However,we have often found that there exist significant differences between NMR po-rosities and formation core porosities in the complex reservoir. In this paper,we list the factors which affect the NMR porosity response in the complex reservoir,such as longitudinal relaxation time (T1),transverse relaxation time (T2),hydrogen index (HI) and borehole environment. We show how these factors affect the NMR porosity response and suggest methods to correct them. This should improve the accuracy of NMR logging porosity in complex reservoirs for the terrestrial formation.

Nonlinear Dynamics in a Nonextensive Complex Plasma with Viscous Electron Fluids

Cylindrical and spherical dust-electron-acoustic （DEA） shock waves and double layers in an unmagnetized, col- lisionless, complex or dusty plasma system are carried out. The plasma system is assumed to be composed of inertial and viscous cold electron fluids, nonextensive distributed hot electrons, Maxwellian ions, and negatively charged stationary dust grains. The standard reductive perturbation technique is used to derive the nonlinear dynamical equations, that is, the nonplanar Burgers equation and the nonplanar further Burgers equation. They are also numerically analyzed to investigate the basic features of shock waves and double layers （DLs）. It is observed that the roles of the viscous cold electron fluids, nonextensivity of hot electrons, and other plasma parameters in this investigation have significantly modified the basic features （such as, polarity, amplitude and width） of the nonplanar DEA shock waves and DLs. It is also observed that the strength of the shock is maximal for the spherical geometry, intermediate for cylindrical geometry, while it is minimal for the planar geometry. The findings of our results obtained from this theoretical investigation may be useful in understanding the nonlinear phenomena associated with the nonplanar DEA waves in both space and laboratory plasmas.

Lattice Boltzmann simulation of fluid flows in two-dimensional channel with complex geometries

Boundary conditions （BCs） play an essential role in lattice Boltzmann （LB） simulations. This paper investigates several most commonly applied BCs by evaluating the relative L2-norm errors of the LB simulations for two-dimensional （2-D） Poiseuille flow. It is found that the relative L2-norm error resulting from FHML＇s BC is smaller than that from other BCs as a whole. Then, based on the FHML＇s BC, it formulates an LB model for simulating fluid flows in 2-D channel with complex geometries. Afterwards, the flows between two inclined plates, in a pulmonary blood vessel and in a blood vessel with local expansion region, are simulated. The numerical results are in good agreement with the analytical predictions and clearly show that the model is effective. It is expected that the model can be extended to simulate some real biologic flows, such as blood flows in arteries, vessels with stenosises, aneurysms and bifurcations,

Fluid-induced high-temperature metasomatism at Rundv?gshetta in the Lützow-Holm Complex, East Antarctica: Implications for the role of brine during granulite formation

We report new petrological, phase equilibria modeling, and fluid inclusion data for pelitic and mafic granulites from Rundv?gshetta in the highest-grade region of the Neoproterozoic Lützow-Holm Complex(LHC),East Antarctica, and provide unequivocal evidence for fluid-rock interaction and high-temperature metasomatism in the presence of brine fluid. The studied locality is composed dominantly of well-foliated pelitic granulite(K-feldspar+quartz+sillimanite+garnet+ilmenite) with foliation-parallel bands and/or layers of mafic granulite(plagioclase+orthopyroxene+garnet+ilmenite+quartz+biotite). The boundary between the two lithologies is defined by thin(about 1 -20 cm in thick) garnet-rich layers with a common mineral assemblage of garnet+plagioclase+quartz+ilmenite+biotite ? orthopyroxene. Systematic increase of grossular and decrease of pyrope contents in garnet as well as decreasing Mg/(Fe+Mg) ratio of biotite from the pelitic granulite to garnet-rich rock and mafic granulite suggest that the garnet-rich layer was formed by metasomatic interaction between the two granulite lithologies. Phase equilibria modeling in the system NCKFMASHTO demonstrates that the metasomatism took place at 850 -860℃, which is slightly lower than the peak metamorphism of this region, and the modal abundance of garnet is the highest along the metapeliteemetabasite boundary(up to 40%), which is consistent with the field and thin section observations. The occurrence of brine(7.0 -10.9 wt.% Na Cleqfor ice melting or 25.1 -25.5 wt.% NaC leqfor hydrohalite melting) fluid inclusions as a primary phase trapped within plagioclase in the garnet-rich layer and the occurrence of Cl-rich biotite(Cl = 0.22 -0.60 wt.%) in the metasomatic rock compared to that in pelitic(0.15 -0.24 wt.%) and mafic(0.06-0.13 wt.%) granulites suggest infiltration of brine fluid could have given rise to the high-temperature metasomatism. The fluid might have been derived from external sources possibly related to the formation of major suture zones formed during the Gondwana amalgamation.

水流、波浪作用下复杂桥墩动力响应

为了明确水流和波浪作用下复杂桥墩动力响应特点,以某4柱桩柱式框架墩连续梁为依托,运用ANSYS建立桥梁(墩)-水耦合数值分析模型,分析桥墩在水流作用下绕流,对单墩和桥跨结构中该墩在不同流速、不同波高以及波、流联合作用动力响应进行研究。研究表明:绕流分析显示各墩柱速度场和压力场不对称;水流单独作用时,动力响应均随着流速和水深的增加而增大;与单墩相比,由水流产生的桥梁结构中桥墩动力响应小,且动力响应随流速和水深增加而逐渐增大;波浪单独作用时,单墩和桥梁结构中桥墩的动力响应均在波峰作用时产生最大值,在波谷作用时产生最小值;随着波高增加,桥墩和桥梁动力响应在波峰和波谷处动力响应最值随之增大;随着入水深不断增加,波浪对单墩和桥梁结构中桥墩的动力作用越显著;波、流联合作用时,桥梁结构中桥墩动力响应均随着波高和水深增加而增加,波峰时动力响应最值随着流速增加而增大,波谷时动力响应最值随着流速增加而逐渐减小,水流影响系数最大12.96%,表明波浪在动力响应中起主导作用;波浪波向和水流流向相同时,波、流联合作用动力响应并非两者单独作用叠加。

复杂多相流体的介观模拟:耗散粒子动力学方法及应用

在悬浮液、乳液和泡沫等复杂多相流体中,离散分布着大量的纳米至微米尺度的颗粒、液滴和气泡等,在流动作用下这些离散相物质呈现出复杂的个体或群体运动行为,进而显著影响这些复杂多相流体的宏观流变和流动行为.针对这类流体,开展介观尺度数值模拟成为一种有效且相对经济的研究手段.其中,耗散粒子动力学(dissipative particle dynamics,DPD)方法是一种具有代表性的介观尺度数值模拟方法,由于其粒子方法的特质,DPD方法适合用于上述复杂多相流体内部结构的数值建模和数值模拟研究.本文对近年来DPD方法在颗粒悬浮液、乳液和气泡等复杂多相流体模拟方面研究进展进行了系统的介绍,深入探讨了DPD方法在复杂多相流体介观模拟方面的针对性改进以及当前存在的不足,并对DPD方法的研究和应用进行了总结和展望.

页岩气调查井复杂地层有机硅聚合物钻井液体系的研制与应用

页岩气调查井通常地质条件复杂,钻探难度大。在对页岩气调查川沐地2井井壁稳定性分析的基础上,优选了有机硅聚合物钻井液体系,并通过正交试验,明确了有机硅改性聚合物、多级配超细碳酸钙、乳化石蜡和硅氟聚合物等主要处理剂的最优加量,形成了基本配方,在室内实验评价中该体系展现了良好的抗钻屑污染能力、抗钙侵能力、抑制性和封堵性。现场应用表明,川沐地2井在采用有机硅聚合物钻井液体系后,井内复杂情况得到明显改善,有效保障了井内安全,并顺利钻进至设计井深,实现了地质目标,钻进效率相比同区域同类型钻井大幅提高。研究成果可为页岩气调查井复杂地层钻探钻井液的选择与应用提供借鉴。

基于绝对节点坐标法的复杂构型输流管道简支支承设计研究

输流管道广泛应用于海洋、核电、航空航天等重大工程领域,因管道与流体间的耦合效应,在流体作用下管道会出现屈曲、颤振等失稳行为.一般而言,边界支承对管道动力学特征有着重要影响,不同支承位置显著影响管道的稳定性与振动特性.当前关于管道流固耦合动力学的研究大多集中于单一的直管或规则型弯管(如弧型、半圆型和正弦型等),对于实际工程中常见的复杂构型管道,比如L型、S型和U型等,研究还较为少见.文章基于绝对节点坐标法(absolute node coordinate formulation, ANCF)建立了具有普适性的非线性振动理论模型,可用于解决任意构型和任意支承边界下输流管道动力学问题.以L型、S型和U型3种典型构型输流管道为研究对象,首先开展了收敛性分析,找出合适的计算单元数.然后借助CFD仿真结果与理论模型进行对比验证,计算结果表明,相较于有限元方法,基于绝对节点坐标法建立的理论模型在预测复杂构型输流管道的非线性变形时,具有更高的计算效率.基于该理论模型,研究了简支支承位置对3种构型输流管道的固有频率、屈曲位移和应变特征的影响规律.研究发现,存在最优简支支承位置使得输流管道基频达到最大、屈曲位移和应变的极值达到最小.本研究为提高工程中管道的稳定性与使用寿命提供了理论依据与设计指导.

复杂流体力学在化工装置设计中的应用

化工装置设计中复杂流体力学的应用是一项重要的研究领域。复杂流体力学主要研究非牛顿流体的流动行为,其具备一定的复杂流变特性,将其应用在化工装置中,对改善设备的性能和操作效率至关重要,因此研究复杂流体力学对于优化装置设计具有重要意义。文章综合探究了在化工装置设计中应用复杂液体力学的措施及其作用。

二维核磁共振组分定义方法在复杂岩性储层评价中的应用

柴达木盆地七个泉-狮北斜坡区岩心、实验资料表明E_(3)^(2)地层具有岩性复杂、纵向变化快的特点,其测井响应特征与常规油藏存在较大的差异。该类油藏具有油水同出特点,准确识别流体性质是目前测井评价亟需解决的问题。受岩性、物性、孔隙结构的影响,声波时差-深感应电阻率交会图法等常规流体识别方法对此类储层流体性质判别存在局限性。采用二维核磁共振与常规测井相结合的方法确定各组分的流体类型,即通过绘制深感应电阻率与总水孔隙体积交会图确定大孔隙中流体组分类型。应用该方法确定了柴达木盆地七个泉-狮北斜坡区新钻井W_(2)井储层流体性质,并优选射孔井段进行试油,试油日产油13 m^(3),证实了该方法适用于该类储层。新方法在一定程度上弥补了原二维核磁共振组分定义方法在流体识别方面的不足,提高了其对复杂岩性储层流体性质识别的精度,同时该方法对于其他类型储层二维核磁共振组分定义也具有一定的借鉴意义。

Progress in molecular-simulation-based research on the effects of interface-induced fluid microstructures on flow resistance

In modern chemical engineering processes, solid interface involvement is the most important component of process intensification techniques, such as nanoporous membrane separation and heterogeneous catalysis. The fundamental mechanism underlying interfacial transport remains incompletely understood given the complexity of heterogeneous interfacial molecular interactions and the high nonideality of the fluid involved. Thus, understanding the effects of interface-induced fluid microstructures on flow resistance is the first step in further understanding interfacial transport. Molecular simulation has become an indispensable method for the investigation of fluid microstructure and flow resistance. Here, we reviewed the recent research progress of our group and the latest relevant works to elucidate the contribution of interface-induced fluid microstructures to flow resistance.We specifically focused on water, ionic aqueous solutions, and alcohol–water mixtures given the ubiquity of these fluid systems in modern chemical engineering processes. We discussed the effects of the interfaceinduced hydrogen bond networks of water molecules, the ionic hydration of ionic aqueous solutions, and the spatial distributions of alcohol and alcohol–water mixtures on flow resistance on the basis of the distinctive characteristics of different fluid systems.

Analysis of Dynamic Characteristics of Submarine Free Spanning Pipelines by Complex Damping Method

Considering the effect of the internal flowing fluid and the external marine environmental condition, the differential equation for the vortex induced vibration (VIV) of the free spanning pipeline is derived and is discretized by the Hermit interpolation function. The free vibration equation with the damping term is solved by the complex damping method for the natural frequency, and then the effect of fluid damping on the natural frequency of the free spanning pipeline is analyzed. The results show that fluid damping has a significant influence on the damped natural frequency of the free spanning pipeline in the lock in state, while it has little influence when the pipeline is out of the lock in state. In the meantime, the change of the free span length has the same effect on the damped natural frequency and the undamped natural frequency.

Geochemical Characteristics of Rare Earth Elements of Guidong Granitic Complex and Their Relationship with Uranium Mineralization

The Guidong granitic complex is constituted by Luxi pluton, Xiazhuang pluton, Maofeng pluton, Sundong pluton, Aizi pluton and Siqian pluton, which intruded in Indosinian and early Yanshanian Periods. These plutons varies from each other not only in major element content, aluminium saturation index, but also in ∑REE, δEu, and LREE/HREE, （La/Yb）N, （La/Sm） N and （Gd/Yb） N ratios. Uranium mineralization is mainly hosted by strong peraluminous granites, which has undergone intense fluid-rock interaction, and their REE compositions are characterised by M-type tetrad effects and lower ∑REE, δEu value, LREE/HREE, （La/Yb） N, （La/Sm） N and （Gd/Yb） N ratios.

Application of FLUENT on fine-scale simulation of wind field over complex terrain

The state-of-art Computational Fluid Dynamics （CFD） codes FLUENT is applied in a fine-scale simulation of the wind field over a complex terrain. Several numerical tests are performed to validate the capability of FLUENT on describing the wind field details over a complex terrain. The results of the numerical tests show that FLUENT can simulate the wind field over extremely complex terrain, which cannot be simulated by mesoscale models. The reason why FLUENT can cope with extremely complex terrain, which can not be coped with by mesoscale models, relies on some particular techniques adopted by FLUENT, such as computer-aided design （CAD） technique, unstructured grid technique and finite volume method. Compared with mesoscale models, FLUENT can describe terrain in much more accurate details and can provide wind simulation results with higher resolution and more accuracy.

An investigation into natural vibrations of fluid-structure interaction systems subject to Sommerfeld radiation condition

A fluid-structure interaction system subject to Sommerfeld＇s condition is defined as a Sommerfeld system which is divided into three categories： Fluid Sommerfeld （FS） System, Solid Sommerfeld （SS） System and Fluid Solid Sommerfeld （FSS） System of which Sommerfeld conditions are imposed on a fluid boundary only, a solid boundary only and both fluid and solid boundaries, respectively. This paper follows the previous initial results claimed by simple examples to further mathematically investigate the natural vibrations of generalized Sommerfeld systems. A new parameter representing the speed of radiation wave for generalized 3-D problems with more complicated boundary conditions is introduced into the Sommerfeld condition which allows investigation of the natural vibrations of a Sommerfeld system involving both free surface and compressible waves. The mathematical demonstrations and selected examples confirm and reveal the natural behaviour of generalized Sommerfeld systems defined above. These generalized conclusions can be used in theoretical or engineering analysis of the vibrations of various Sommerfeld systems in engineering.

Geochemical Characteristics of Rare Earth Elements of Guidong Granitic Complex and Relationship with Uranium Mineralization

Guidong granitic complex is constituted by Luxi intrusion, Xiazhuang intrusion, Maofeng intrusion, Sundong intrusion, Aizi intrusion and Siqian intrusion, which emplaced in Indosinian and early Yanshanian Periods. These intrusions varied from each other not only in major element content, aluminium saturation index, but also in values of ∑REE, δEu, and LREE/HREE, (La/Yb)N, (La/Sm)N and (Gd/Yb)N. The Maofeng intrusion, which has the closest relationship with uranium mineralization, belongs to strong peraluminous granites. Having undergone much intense fluid-rock interaction, it is characterized by typical M-type tetrad effects and lowest values of ∑REE, δEu, LREE/HREE, (La/Yb)N, (La/Sm)N and (Gd/Yb)N ratios than other studied intrusions.