Molecular tagging techniques and their applications to the study of complex thermal flow phenomena

This review article reports the recent progress in the development of a new group of molecule-based flow diagnostic techniques, which include molecular tag- ging velocimetry （MTV） and molecular tagging thermometry （MTT）, for both qualitative flow visualization of thermally induced flow structures and quantitative whole-field mea- surements of flow velocity and temperature distributions. The MTV and MTT techniques can also be easily combined to result in a so-called molecular tagging velocimetry and ther- mometry （MTV＆T） technique, which is capble of achieving simultaneous measurements of flow velocity and temperature distribution in fluid flows. Instead of using tiny particles, the molecular tagging techniques （MTV, MTT, and MTV＆T） use phosphorescent molecules, which can be turned into long-lasting glowing marks upon excitation by photons of appropriate wavelength, as the tracers for the flow veloc- ity and temperature measurements. The unique attraction and implementation of the molecular tagging techniques are demonstrated by three application examples, which include： （1） to quantify the unsteady heat transfer process from a heated cylinder to the surrounding fluid flow in order to exam- ine the thermal effects on the wake instabilities behind the heated cylinder operating in mixed and forced heat convec- tion regimes, （2） to reveal the time evolution of unsteady heat transfer and phase changing process inside micro-sized, icing water droplets in order to elucidate the underlying physics pertinent to aircraft icing phenomena, and （3） to achievesimultaneous droplet size, velocity and temperature measure- ments of ＂in-flight＂ droplets to characterize the dynamic and thermodynamic behaviors of flying droplets in spray flows.

From molecular dynamics to lattice Boltzmann:a new approach for pore-scale modeling of multi-phase flow

Most current lattice Boltzmann （LBM） models suffer from the deficiency that their parameters have to be obtained by fitting experimental results. In this paper, we propose a new method that integrates the molecular dynamics （MD） simulation and LBM to avoid such defect. The basic idea is to first construct a molecular model based on the actual components of the rock-fluid system, then to compute the interaction force between the rock and the fluid of different densities through the MD simulation. This calculated rock-fluid interaction force, combined with the fluid-fluid force determined from the equation of state, is then used in LBM modeling. Without parameter fitting, this study presents a new systematic approach for pore-scale modeling of multi-phase flow. We have validated this ap- proach by simulating a two-phase separation process and gas-liquid-solid three-phase contact angle. Based on an actual X-ray CT image of a reservoir core, we applied our workflow to calculate the absolute permeability of the core, vapor-liquid H20 relative permeability, and capillary pressure curves.

Molecular dynamics simulation of water transport through graphene-based nanopores: Flow behavior and structure characteristics

The flow behavior of pressure-driven water infiltration through graphene-based slit nanopores has been studied by molecular simulation.The simulated flow rate is close to the experimental values,which demonstrates the reasonability of simulation results.Water molecules can spontaneously infiltrate into the nanopores,but an external driving force is generally required to pass through the whole pores.The exit of nanopore has a large obstruction on the water effusion.The flow velocity within the graphene nanochannels does not display monotonous dependence upon the pore width,indicating that the flow is related to the microscopic structures of water confined in the nanopores.Extensive structures of confined water are characterized in order to understand the flow behavior.This simulation improves the understanding of graphene-based nanofluidics,which helps in developing a new type of membrane separation technique.

MOLECULAR MODEL AND FLOW CALCULATION:Ⅰ.THE NUMERICAL SOLUTIONS TO MULTIBEAD-ROD MODELS INHOMOGENEOUS FLOWS

The Galerkin method is used to solve the diffusion equation of the distribution function in configurational space for a multibead-rod model,and the dimensionless components of the extra stress tensor are then calculated by means of the expression of ensemble average.The material functions for steady-state shear flow and uniaxial flow and the mechanical properties of rigid-rodlike molecule suspen- sions in superposed flows are obtained numerically.The results indicate that it is promising to employ the mu ltibead-rod models without the constitutive equation in numerical simulations of flows of suspensions.

MOLECULAR MODELS AND FLOW CALCULATIONS Ⅱ.SIMULATION OF STEADY PLANAR FLOW

A multibead-rod model is used to replace the constitutive equation of continuum me- chanics in solving flow problems of steady-state planar flows of rigid-rodlike molecular suspensions.The governing equations then constitute a set of differential equations of the elliptic type,which is more ame- nable to numerical treatment than those of the mixed type.The conservation equations of the flow fields are solved by the boundary element method with linear boundary elements in physical space and the diffusion equation of the distribution function is solved separately by the Galerkin method in phase space. The solution to the flow problem is obtained when the convergence of the iteration procedure between the two spaces has been reached.Several numerical examples are shown and the interesting features of the present method are discussed in this paper.

GALERKIN METHOD FOR COMPRESSIBLE FLOW OF CONTAMINATION FROM NUCLEAR WASTE WITH MOLECULAR DIFFUSION AND DISPERSION

Abstract A system of quasilinear coupled equations which arise from simulation of contamination of geologic nulear waste in porous media is studied. We’ll discuss Galerkin method for the model of compressible flow with molecular diffusion and dispersion. Some new techniques are introcued to error analysis. Only one dimensional case is considered. The optimal error estimate in both L^2 and H^1 is proved. A contribution of this paper is how the dispersion term can be handled,

Effect of hydrophobicity on the water flow in carbon nanotube-A molecular dynamics study

This work focuses on the study of the effect of hydrophobicity on the water flow in carbon nanotubes(CNTs)using a molecular dynamics(MD)approach for a wide range of potential applications such as water purification and high efficiency of nanofluid energy absorption systems(NEAS).The hydrophobicity between liquid water and surface of CNTs was characterized by interaction-energy-coefficient(IEC)—a parameter describing the energy interaction strength between water molecules and carbon atoms.It is shown that the static contact angles between water and carbon surface decrease from 155° to 44°when the values of IEC increase from 0.042 kJ/mol to 2.196 kJ/mol.In addition,the pressure drops in CNT became independent of IEC when the IEC value was higher than 1.192 kJ/mol for a given flow rate.It was found that the hydrophobicity of CNT surface has a significant impact on the pressure drop of water flow in the CNTs and MD method provides a quantitative evaluation of the impact.

Feasibility study of symmetric solution of molecular argon flow inside microscale nozzles

The computational cost of numerical methods in microscopic-scales such as molecular dynamics(MD) is a deterrent factor that limits simulations with a large number of particles. Hence, it is desirable to decrease the computational cost and run time of simulations, especially for problems with a symmetrical domain. However, in microscopic-scales, implementation of symmetric boundary conditions is not straightforward. Previously, the present authors have successfully used a symmetry boundary condition to solve molecular flows in constant-area channels. The results obtained with this approach agree well with the benchmark cases. Therefore, it has provided us with a sound ground to further explore feasibility of applying symmetric solutions of micro-fluid flows in other geometries such as variable-area ducts. Molecular flows are solved for the whole domain with and without the symmetric boundary condition. Good agreement has been reached between the results of the symmetric solution and the whole domain solution. To investigate robustness of the proposed method, simulations are conducted for different values of affecting parameters including an external force, a flow density, and a domain length. The results indicate that the symmetric solution is also applicable to variable-area ducts such as micro-nozzles.

Temperature Effect on the Conformation Transition of Ultra-high Molecular Weight Polyethylene/Polypropylene Blends Undergoing Continuous Volume Extensional Flow:A Mesoscopic Simulation

Due to the multiformity and complexity of chain conformation under external flow and the challenge of systematically investigating the transient conformation and dynamic evolution process of polymer chains at the molecular level by means of present experimental techniques,a universal description of both chain conformation and dynamics with respect to continuous volume extensional flow(CVEF)is still absent.Taking into account the temperature effect,we performed dissipative particle dynamics(DPD)simulations with the particles corresponding to the repeat units of polymers over a wide temperature range and analyzed the correlation with the conformational properties of ultra-high molecular weight polyethylene/polypropylene(UHMWPE/PP)blend in response to the CVEF.With time evolution,the polymer chains become highly oriented parallel to the flow direction instead of the initial random coiling and self-aggregation.It is found that a high temperature is necessary for more substantial compactness to take place than low temperature.The low-k plateau and low-k peak in structure factor S(k)curves suggest a low degree of conformational diversity and a high degree of chain stretching.It is also concluded that the intra-molecular C-C bond interaction is the main driving force for the dynamics process of the chain conformations undergoing CVEF,where the motion of the alkyl chains is seriously restricted owing to the increase in bond interaction potential,resulting in a reduction of the difference in diffusion rates among alkyl chains.

Viscous-flow properties and viscosity-average molecular mass of orange peel pectin

The viscous-flow properties of pectin from the residue of orange peel after extraction of essential oil and flavonoid were studied and the viscosity-average molecular mass(Mv,ave) of this kind of pectin was determined.Experimental results show that Arrhenius viscous-flow equation can be applied to describing the effect of temperature on viscosity of this kind of orange peel pectin solutions with the average viscous-flow activation energy being 17.91 kJ/mol(depending on the concentration).Neither power equation,η =K1 cA1,nor exponential equation,η=K2exp(A2c) can describe the effect of concentration on viscosity of this kind of orange peel pectin solutions well.However,it seems that exponential equation model is more suitable to describe their relation due to its higher linear correlation coefficient.Schulz-Blaschke equation can be used to calculate the intrinsic viscosity of this kind of orange peel pectin.The Mv,ave of the orange peel pectin is 1.65×105 g/mol.

Exploring the molecular mechanism of Epimedium brevicornu Maxim.in treating breast cancer via network pharmacology and in vitro experiments

Objective:To evaluate the therapeutic effects of Epimedium brevicornu Maxim.(EBM,Yin Yang Huo)on breast cancer using network pharmacology and in vitro validation.It also aimed to explore the novel targets and mechanisms of EBM in the treatment of breast cancer to facilitate the discovery of new drugs and their clinical application.Methods: Network pharmacology was used to identify and screen the components and targets of EBM for breast cancer treatment.Molecular docking was further screened the effective components and targets of EBM.Wound-healing assays and flow cytometry analysis were used to detect the ability of two compounds to intervene in the migration and apoptosis of MDA-MB-231 cells,and their mechanism of action was further explored using western blotting experiments.Results: EBM contained 19 active components.Among them wereβ-anhydroicaritin(Anhy)and isoliquiritigenin(Iso),which were selected for in vitro experiments.Treatment resulted in a dose-dependent suppression of MDA-MB-231 cell viability,with an IC_(50) of 23.73μmol/L for Iso and 21.28μmol/L for Anhy.In the wound healing assay,cells in Anhy and Iso groups exhibited considerable inhibition of migration at 48 h.In flow cytometry analysis,treatment with Iso(20μmol/L)for 96 h resulted in significantly higher levels of both early and late apoptosis in the Iso group than that in the control group(P=.004 and P=.014,respectively).Additionally,both Iso(20μmol/L)and Anhy(10 and 20μmol/L)induced cell necrosis at 96 h.Western blotting revealed that Anhy and Iso increased the expression of Bax and TBK1/NAK.Conclusion: These findings suggested that Anhy and Iso,the two components of EBM,inhibit MDA-MB-231 cell proliferation and migration of and induce their apoptosis,providing substantial support for future studies on breast cancer.

“Component flow”conditions and its effects on enhancing production of continental medium-to-high maturity shale oil

Based on the production curves,changes in hydrocarbon composition and quantities over time,and production systems from key trial production wells in lacustrine shale oil areas in China,fine fraction cutting experiments and molecular dynamics numerical simulations were conducted to investigate the effects of changes in shale oil composition on macroscopic fluidity.The concept of“component flow”for shale oil was proposed,and the formation mechanism and conditions of component flow were discussed.The research reveals findings in four aspects.First,a miscible state of light,medium and heavy hydrocarbons form within micropores/nanopores of underground shale according to similarity and intermiscibility principles,which make components with poor fluidity suspended as molecular aggregates in light and medium hydrocarbon solvents,such as heavy hydrocarbons,thereby decreasing shale oil viscosity and enhancing fluidity and outflows.Second,small-molecule aromatic hydrocarbons act as carriers for component flow,and the higher the content of gaseous and light hydrocarbons,the more conducive it is to inhibit the formation of larger aggregates of heavy components such as resin and asphalt,thus increasing their plastic deformation ability and bringing about better component flow efficiency.Third,higher formation temperatures reduce the viscosity of heavy hydrocarbon components,such as wax,thereby improving their fluidity.Fourth,preservation conditions,formation energy,and production system play important roles in controlling the content of light hydrocarbon components,outflow rate,and forming stable“component flow”,which are crucial factors for the optimal compatibility and maximum flow rate of multi-component hydrocarbons in shale oil.The component flow of underground shale oil is significant for improving single-well production and the cumulative ultimate recovery of shale oil.

Numerical simulation of two-dimensional granular shearing flows and the friction force of a moving slab on the granular media

This paper studies some interesting features of two-dimensional granular shearing flow by using molecular dynamic approach for a specific granular system. The obtained results show that the probability distribution function of velocities of particles is Gaussian at the central part, but diverts from Gaussian distribution nearby the wall. The macroscopic stress along the vertical direction has large fluctuation around a constant value, the non-zero average velocity occurs mainly near the moving wall, which forms a shearing zone.. In the shearing movement, the volume of the granular material behaves in a random manner. The equivalent fl＇iction coefficient between moving slab and granular material correlates with the moving speed at low velocity, and approaches constant as the velocity is large enough.

Analysis of imbibition of n-alkanes in kerogen slits by molecular dynamics simulation for characterization of shale oil rocks

Shale oil formations contain both inorganic and organic media.The organic matter holds both free oil in the pores and dissolved oil within the kerogen molecules.The free oil flow in organic pores and the dissolved oil diffusion in kerogen molecules are coupled together.The molecular flow of free n-alkanes is an important process of shale oil accumulation and production.To study the dynamics of imbibition process of n-alkane molecules into kerogen slits,molecular dynamics(MD)simulations are conducted.Effects of slit width,temperature,and n-alkane types on the penetration speed,dynamic contact angle,and molecular conformations were analyzed.Results showed that molecular transportation of n-alkanes is dominated by molecular structure and molecular motion at this scale.The space-confinement conformational changes of molecules slow down the filling speeds in the narrow slits.The n-alkane molecules with long carbon chains require more time to undergo conformational changes.The high content of short-chain alkanes and high temperature facilitate the flow of alkane mixtures in kerogen slits.Results obtained from this study are useful for understanding the underlying nanoscale flow mechanism in shale formations.

Numerical simulations of dense granular flow in a two-dimensional channel:The role of exit position

Molecular dynamics simulations have been performed to elucidate the influence of exit position on a dense granular flow in a two-dimensional channel. The results show that the dense flow rate remains constant when the exit is far from the channel wall and increases exponentially when the exit moves close to the lateral position. Beverloo’s law proves to be successful in describing the relation between the dense flow rate and the exit size for both the center and the lateral exits.Further simulated results confirm the existence of arch-like structure of contact force above the exit. The effective exit size is enlarged when the exit moves from the center to the lateral position. As compared with the granular flow of the center exit, both the vertical velocities of the grains and the flow rate increase for the lateral exit.

Precision Synthesis of a Long-Chain Silane Coupling Agent Using Micro Flow Reactors and Its Application in Dentistry

In dentistry, a wide range of materials is available for restorative treatment;a typical product of such restorative materials mainly consists of radically polymerizable monomer(s) and inorganic filler(s) (for added physical strength), as well as a surface modifier (e.g. silane coupling agent) for improved affinity between monomer and filler. It is favorable to use an optimal surface modifier depending on the respective restorative materials. However, commercially available surface modifiers, which are synthesized by the ton, are not always suited for what is required for properties of the many different dental restorative materials. As a potential solution to such a problem, we focused on the latest technology, “micro flow reactors” that enabled an on-demand low-volume synthesis of many types of surface modifiers. Using micro reaction fields of such flow reactors, we synthesized a novel long-chain silane coupling agent. Compared to the control system synthesized using a conventional reaction flask, the novel system enabled significant reduction in reaction time without inducing any major side reactions. A dental composite resin that was treated with the novel coupling agent exhibited higher toughness, suggesting that such a silane coupling agent was an effective surface modifier.

Molecular Dynamics Simulation of Behaviours of Non-Polar Droplets Merging and Interactions with Hydrophobic Surfaces

This paper presents a molecular dynamics simulation of the behaviours of non-polar droplets merging and also the fluid molecules interacting with a hydrophobic surface. Such behaviours and transport phenomena are popular in general microchannel flow boiling and two-phase flow. The droplets are assumed to be composed of Lennards-Jones type molecules. Periodic boundary conditions are applied in three coordinate directions of a 3-D system, where there exist two liquid droplets and their vapour. The two droplets merge when they come within the prescribed small distance. The merging of two droplets apart from each other at different initial distances is tested and the possible larger （or critical） non-dimensional distance, in which droplets merging can occur, is discussed. The evolution of the merging process is simulated numerically by employing the Molecular Dynamics （MD） method. For interactions with hydrophobic solid wall, a system with fluid confined between two walls is used to study the wetting phenomena of fluid and solid wall. The results are compared with those of hydrophilic wall to show the unique characteristics of hydrophobic interactions by microscopic methods.

Population structure of the Atlantic sand fiddler crab Uca pugilator along the eastern coast of US revealed by molecular data

The Atlantic sand fiddler crab Uca pugilator is an extremely abundant crab found along the eastern coast of the United States. Fiddler crabs have a life cycle with an obligatory planktonic larval phase of 30-90 days,which might be expected to lead to widespread larval dispersal and consequent genetic homogeneity over considerable distances. However,a large amount of morphological and behavioral variation is found between northern and southern populations along the eastern coast. This study was undertaken to determine the population genetic structure of U.pugilator and to determine whether these differences may have a genetic basis. The population structure of the fiddler crab was analyzed using 472 individuals collected from 12 sites along the eastern coast. PCR-based single stand conformation polymorphism (SSCP) was used to investigate between-site variation in the mitochondrial 16S rRNA gene of these individuals. Analysis of genetic variation indicated frequent gene flow between nearby localities,but much reduced levels between populations separated by larger geographic distances. Thus,despite the potential for high dispersal by planktonic larvae,population differentiation and isolation by distance is evident between northern and southern populations of U.pugilator. A high amount of genetic differentiation (F ST =0.3468) was found between northern and southern regions suggesting that the morphological and behavioral differences between these two regions have a genetic basis and may represent subspecies.

Foaming supramolecular surfactants for gas mobility control in naturally fractured carbonate reservoirs at high temperature,salinity,and hardness

Oil production and mainte nance are essential issues in naturally fractured reservoirs because they are the largest and most productive on earth.However,they present early water and gas channeling but could be remediated by using foaming agents to control these phenomena through blocking channeling areas.In Mexico these reservoirs have pressure up to 5,500 psi,high temperature up to 200℃,salinity up to400,000 ppm,and hardness up to 250,000 ppm;due to these thermodynamic conditions,there has been no available technology to form stable enough foams.In this work,a foaming supramolecular surfactant with the capability to chelate Ca^(2+)ions is examined.As a result,surfactant monomers are bridged by captured Ca^(2+)cations leading to the formation of high-molecular-weight oligomers,which significantly increment the viscosity of the solution improving the foam stability,and since at this manner the Ca2+cations are no longer available to precipitate as components of solid salts,the foaming supramolecular surfactant also performs as antiscalant.These observations are explained through quantum theoretical modeling.The foam is stable,effectively blocking the gas channels,whereas in presence of oil the foam is broken leading the oil to pass into the wellbore.The characteristic rheological properties of the foam allow its injection into the formation at a range of flow rates,foam qualities,and shear stress to achieve the flooding and the blocking of a variety of fractured carbonate formations,and the change of the wettability of the matrix,which is a desirable behavior in a huff and puff process,as reported in a previous publication about a successful pilot test of this foam.

陆相中高成熟页岩油“组分流动”条件及其在提高页岩油产量中的作用

基于中国陆相页岩油区重点试采井的生产曲线、生产制度、烃产物数量和产出烃构成随时间的变化等资料,开展页岩油精细馏分切割和页岩油组成变化对宏观流动性影响的试验以及分子动力学数值模拟,提出页岩油“组分流动”概念,并对组分流动的形成机理与条件进行探讨。研究表明:(1)在地下页岩微纳米孔隙中,轻烃、中质烃和重烃会按相似相溶原理发生混相,使重烃等难流动组分以分子聚集体方式“悬浮”在轻烃和中质烃溶剂中,从而显著降低其黏度并增加流动性和流动量;(2)小分子芳烃是组分流动发生的载体,气态烃和轻烃含量越高,越利于抑制胶质和沥青等重组分形成尺寸更大的聚集体,并增加其塑性变形能力,组分流动效果越好;(3)较高的地层温度可降低蜡质等重烃组分黏度,提高其流动性;(4)保存条件、地层能量和生产制度对控制轻烃组分含量、流出速度和形成稳定的“组分流动”都有重要作用,是页岩油多组分烃形成最优配伍和最大流动量的重要影响因素。地下页岩油“组分流动”概念的提出对于提高页岩油单井产量和累计采出量具有重要意义。