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.

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.

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.

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.

INVESTIGATION OF INFLUENCE OF WETTABILITY ON POISEUILLE FLOW VIA MOLECULAR DYNAMICS SIMULATION

In this article,the influence of wettability on a liquid flow between two parallel plane walls were studied by using Non-Equilibrium Molecular Dynamics（NEMD） simulation.The wettability of the solid surfaces can be described as the contact angle.The liquid flow rate,the slip velocity and the slip length which are affected by the contact angle were investigated.The results show that the boundary condition at a microscopic level is different from a ＂no-slip＂ condition at a macroscopic level.There exits a slippage of a liquid flow for the hydrophobic boundary and an external force is needed to overcome threshold pressure for the hydrophilic boundary.And the orderly layered distributions of the liquid particles near the hydrophilic surface vary from a place near the hydrophobic surface.The study indicates that the surface wettability plays a significant role on possibilities of forming a viscous layer and the direct slip at the solid surface.The resistance of liquid flow can be decreased by changing the wettability of boundary surface.

Molecular dynamics simulations of surfactant adsorption at oil/water interface under shear flow

Surfactants are extensively used in many chemical products to improve their stability, appearance, texture, and rheology. Precise control of the emulsion droplet size distribution, which depends on the characteristics of the surfactant used, is important for target-oriented product design. A complete understand! ng of the structures and dynamics of emulsion droplets at the reactor level requires coupling of two mesoscale physical constraints, that at the interfacial level, i.e., smaller than a single droplet (Mesoscale- 1), and that at the device level, i.e., larger than a single droplet (Mesoscale-2). In this work, the structures and adsorption kinetics of Mesoscale-1 surfactant molecules were studied via coarse-grained molecular dynamics. A non-equilibrium model that could introduce stable shear flow into the simulation box was used to investigate the interfacial structures at the droplet interface under different shear rates. The configurations of the surfactant molecules and adsorption amounts were compared with those obtained without flow. The adsorption kinetics for different shear rates were compared to determine the effects of hydrodynamic interactions. The dominant mechanisms governing the dynamic structures can thus be summarized as maximization of the adsorption density at the interface and minimization of flow resistance in the bulk phase (water and/or oil molecules). A scheme for coupling between Mesoscale-1 and Mesoscale-2 is proposed. This method is promising for the incorporation of interfacial structure effects into the hydrodynamics at the reactor device level for the manipulation of chemical products.

Experimental and molecular dynamics study of gas flow characteristics in nanopores

Gas flow characteristics in nanopores were investigated experimentally and numerically using molecular dynamics (MD) simulations with an emphasis on the friction factor and gas viscosity. The results show that the viscosity and the friction factor in nanopores are much lower than those in macroscale channels. The actual viscosities obtained from the MD studies showed that the gas viscosity in nanopores is less than the macroscale viscosity because collisions between gas molecules are less frequent in high Knudsen number flows and there are more collisions with the wall. The MD simulations show that the velocity profile is composed of two parts, with a much steeper velocity gradient near the wall.

纳米多孔介质中的流体流动

Fluid flow at nanoscale is closely related to many areas in nature and technology(e.g.,unconventional hydrocarbon recovery,carbon dioxide geo-storage,underground hydrocarbon storage,fuel cells,ocean desalination,and biomedicine).At nanoscale,interfacial forces dominate over bulk forces,and nonlinear effects are important,which significantly deviate from conventional theory.During the past decades,a series of experiments,theories,and simulations have been performed to investigate fluid flow at nanoscale,which has advanced our fundamental knowledge of this topic.However,a critical review is still lacking,which has seriously limited the basic understanding of this area.Therefore herein,we systematically review experimental,theoretical,and simulation works on single-and multi-phases fluid flow at nanoscale.We also clearly point out the current research gaps and future outlook.These insights will promote the significant development of nonlinear flow physics at nanoscale and will provide crucial guidance on the relevant areas.

纳米通道内纳米流体流动特性的分子动力学模拟

利用分子动力学方法对铜-氩纳米流体和基础流体在不同剪切速度下的纳米尺度的Couette流进行模拟计算。结果表明:在纳米尺度通道内,纳米流体流动过程中颗粒存在旋转运动和平移运动,从而加强湍流效果,强化传热并影响整个流动区域内的流动速度分布,造成纳米流体速度呈非线性分布。壁面和纳米颗粒表面都会形成一层排布更为规则的液体原子吸附层,吸附层内液体分子在流体流动过程中一直伴随着壁面和纳米颗粒进行运动,且吸附层具有"类固"特性,可以增强纳米流体的传热能力。

二级规则微结构对低表面能纳米通道内微流动的影响

以低表面能纳米通道内液态Poiseuille流为对象,采用分子动力学模拟方法研究通道壁面上布置二级规则微结构后对微流动特性的影响规律。数值模拟中,统计系综为微正则系综,势能函数采用LJ/126模型,壁面定义为Rigid-atom壁面,温度校正使用速度定标法,而壁面低表面能属性则通过调整壁面铂原子与液态氩原子间的势能参数来实现。结果表明,布置二级矩形和三角形微结构后壁面附近流体密度法向分布会出现两个振荡阶段,即在微结构内部出现振幅相对较小的次级振荡过程,但通道中心区流动与光滑壁面通道相似;随微结构周期T的增大,二级微结构内密度法向振幅逐渐增大,而近壁面区域振幅则减弱;而二级微结构深度H的增大,则导致其内的次级振荡幅值减小,且分布起点随之下移。另外,随微结构周期T、深度H的增大,通道内流体平均流量均逐渐增大,即呈现更好的减阻效果。

直圆管道中分子流态下“位置束流效应”的Monte Carlo法模拟

利用Monte Carlo模拟方法计算证明,气体在分子流态下通过直圆管道时有“位置束流效应”存在,即在直圆管道中心区域,分子通过的密度增大;而在靠近管壁的边缘区域,分子通过的密度减少。为了恰当地反映位置束流效应现象,专门定义了评价参数γ为通过某一圆环区域的分子数密度与通过整个截面的分子数密度之比。模拟计算得出,在直圆管道的中心区域,评价参数的平均值γ≈1.11;而在边缘区域,γ≈0.91。

微通道中流体流动的分子动力学模拟

本文建立了周期外力作用下流体在微通道间流动模型。以此模型为基础,模拟计算了氩在亲水性和憎水性平行平板壁面间的流动过程,并对速度分布、温度分布等进行了统计。模拟结果表明在憎水性壁面附近,易观察到速度滑移和温度阶跃现象,而亲水性壁面上则反之。与N-S方程和能量方程的解进行了比较,亲水性通道速度和温度的模拟结果与分析解吻合较好,憎水性通道的模拟结果与分析解相差较大。同时,对300℃下不同密度水的流动进行了模拟,随着密度的增大,在壁面附近流体流动特性发生了变化。

单晶硅AFM加工过程的分子动力学模拟

采用分子动力学模拟方法对AFM针尖加工单晶硅进行了研究.工件内部硅原子间相互作用力采用Tersoff多体势计算,工件原子和金刚石针尖原子的相互作用力采用Morse对势计算.本文分析了在不同切削深度下系统势能和牛顿层温度变化情况,对切削力、切屑、侧向流原子跟切削深度的关系进行了系统研究,并在此基础上,对金刚石针尖在单晶硅上的切削机理进行了讨论.

纳米尺度圆柱绕流现象的分子动力学模拟研究

本文采用分子动力学模拟方法,利用Lennard-Jones(L-J)势能模型,模拟了Re为28时Ar流体流过Pt纳米圆柱的绕流现象．采用小步长时均值作为涡的瞬时值的方法,在纳米尺度、纳秒量级下得到了涡的周期性产生、组合、发展和脱落现象;在大步长时均条件下,得到了稳定的对称涡,表现出了绕流现象在不同时间范围内的不同特征．绕流过程还体现了流体的密度变化,圆柱上游密度大于下游密度、对称的两侧离轴线越远密度越大。结果表明,分子动力学模拟方法可以有效地细节刻画圆柱绕流现象。

壁面法向振动流体特性的分子动力学

应用分子动力学方法研究了壁面法向振动条件下流体的流动特性。构建了由铜固体壁面与氩流体构成的二维Couette流动几何模型。通过对固体平板壁面施加不同振动参数的法向振动,模拟仿真了不同振动参数下近壁面流体的流动状态,获得了相应的流体流动参数,进而研究分析了壁面振动对固液界面间摩擦阻力的影响机制。研究结果表明,对壁面施加法向振动可以有效地减小固液界面间的摩擦力,减阻的幅度与振动参数关系很大;通过对流体的速度场及密度分布的分析,认为固体壁面法向振动使近壁面流体密度大幅度降低是导致固液界面间摩擦力减小的主要原因。

动压载荷下受限纳米水膜流动特性的分子动力学仿真研究

利用分子动力学模拟方法探究了外加载荷作用下纳米尺度受限水膜的流动特性.仿真结果表明:受限空间内的水膜随着载荷的增加,其出现分层现象和黏度增加,当黏度超过一个临界值后,在分层和黏度增加共同作用下,水膜的流动状态将由层流和湍流的混合状态过渡到单一的层流状态.同时,随着受限空间壁面的切向运动,受限水膜均会出现边界滑移现象,且随着载荷的增加,滑移现象越发显著.但当水膜单一层流状态形成后,受限空间壁面的滑移速度,对水膜的边界滑移长度影响并不显著.

壁面展向振动流体特性的分子动力学(英文)

应用分子动力学方法研究壁面展向振动条件下流体的流动特性。构建了由铜固体壁面与氩流体构成的三维Couette流动几何模型。通过对固体平板壁面施加不同振动参数的展向振动,模拟仿真了不同振动参数下近壁面流体的流动状态,得到了相应的流体流动参数,进而研究分析了壁面振动对固液界面间摩擦阻力的影响机制。研究结果表明:对壁面施加展向振动可以有效地减小固液界面间的摩擦力,减阻的幅度与振动参数关系很大;通过对流体的速度场及密度分布的分析,认为固体壁面展向振动使近壁面流体密度大幅度降低是导致固液界面间摩擦力减小的主要原因。

降膜分子蒸馏过程模型研究

通过对降膜分子蒸馏器蒸发表面上液膜流动和传质传热的分析,建立了液膜的传质和传热方程;并在单组分非线性BGK方程的基础上,建立了描述多组分稀薄气体流动的非线性BGK模型方程。通过适当的边界条件将液膜方程和气体方程耦合在一起,得到了降膜分子蒸馏过程的传质与传热数学模型。该模型揭示了液膜温度和浓度在径向和轴向上的变化规律以及气相空间气体的密度、温度和速度的变化规律,适用于恒壁温和绝热壁等不同操作情况。

水基纳米液压液抗磨减摩特性的分子动力学模拟

为探究纳米颗粒对于水基纳米液压液抗磨减摩特性的影响机制,以水基Cu纳米液压液为例,构建纳米流体在平板间做剪切流动的动力学模型,采用Lennard-Jones势函数、嵌入原子势(EAM)、MCY建立原子间势能模型,研究不同压力、不同纳米颗粒含量、不同剪切速度下水基纳米液压液的抗磨减摩特性和承载能力。结果表明:水基纳米液压液的承载能力随着纳米颗粒数量的增加而增大;在一定范围内,摩擦力会随着纳米颗粒含量的增大而减小,但过大的纳米颗粒含量将导致摩擦加剧。借助分子动力学模拟的方法,探索在剪切作用下纳米颗粒的运动状态,结果发现纳米颗粒绕不同坐标轴的角速度分量存在较大的差异,表明纳米颗粒在模拟区域的上下金属壁面之间起到类似滚珠轴承中“滚珠”的作用。

流体在纳米通道中流动分子动力学研究进展

分子动力学方法及分子动力学和计算流体力学混合的模拟方法是研究纳米通道中流体流动的重要手段。简要分析了纳米通道中流体流动的各种新特性及其出现的原因;针对不同流体模型的建立、不同流动过程的实现、不同模拟方法的使用和相近模拟过程结果的比较四个方面,介绍了应用分子动力学方法或混合方法模拟流体在纳米管道中流动的研究现状;最后从作用势函数、计算简化和模拟软件角度展望了分子动力学模拟技术的发展趋势,并从模拟方法、流体模型、热边界和势函数角度总结了分子动力学方法在模拟纳米通道中流体流动方面的改进趋势。