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 ...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.展开更多
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 con...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.展开更多
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 calculat...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.展开更多
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...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.展开更多
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 an...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.展开更多
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 wi...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,展开更多
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 c...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.展开更多
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...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.展开更多
This paper presents a gaskinetic study on high-speed, highly rarefied jets expanding into a vacuum from a cluster of planar or annular exits. Based on the corresponding exact expressions for a planar or annular jet, i...This paper presents a gaskinetic study on high-speed, highly rarefied jets expanding into a vacuum from a cluster of planar or annular exits. Based on the corresponding exact expressions for a planar or annular jet, it is convenient to derive the combined multiple jet flowfield solutions of density and velocity components. For the combined temperature and pressure solutions, extra attention is needed. Several direct simulation Monte Carlo simulation results are provided to validate these analytical solutions. The analytical and numerical solutions are essentially identical for these high Knudsen number jet flows.展开更多
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 fu...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.展开更多
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...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.展开更多
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 popu...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.展开更多
文摘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.
基金The project supported by the National Nature Science Fundation of China.
文摘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.
基金The project supported by the National Natural Science Fundation of China.
文摘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.
基金Project(104-0071) supported by Foundation of Talents of Central South University of Forestry and Technology,China
文摘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.
文摘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.
基金This work is suported by National Science Foundation
文摘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,
文摘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.
基金financially supported by the National Natural Science Foundation of China(Grant No.52004317,42090024)the Natural Science Foundation of Shandong Province of China(No.ZR2020ME091)+1 种基金the Fundamental Research Funds for the Central Universities(20CX06016A)the National Science and Technology Major Project(2017ZX05049-004)
文摘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.
基金NSF-DMS-0914706the Research Enhancement Awards from the New Mexico Space GrantsNSF-CBET-0854411
文摘This paper presents a gaskinetic study on high-speed, highly rarefied jets expanding into a vacuum from a cluster of planar or annular exits. Based on the corresponding exact expressions for a planar or annular jet, it is convenient to derive the combined multiple jet flowfield solutions of density and velocity components. For the combined temperature and pressure solutions, extra attention is needed. Several direct simulation Monte Carlo simulation results are provided to validate these analytical solutions. The analytical and numerical solutions are essentially identical for these high Knudsen number jet flows.
基金supported by the National Natural Science Foundation of China (Grant Nos. 10872005 and 10128204)
文摘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.
基金Project supported by the National Natural Science Foundation of China(Grant No.11574153)
文摘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.
基金supported by the UK EPSRC under grant EP/D500125/01.
文摘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.
