In the numerical studies of active particles, models consisting of a solid body and a fluid body have been well established and widely used. In this work, such an active Brownian particle (ABP) is realized in molecula...In the numerical studies of active particles, models consisting of a solid body and a fluid body have been well established and widely used. In this work, such an active Brownian particle (ABP) is realized in molecular dynamics (MD) simulations. Immersed in a fluid, each ABP consists of a head particle and a spherical phantom region of fluid where the flagellum of a microswimmer takes effect. Quantitative control over the orientational persistence time is achieved via an external stochastic dynamics. This control makes it possible to validate ABP's diffusion property in a wide range of particle activity. In molecular description, the axial velocity of ABP exhibits a Gaussian distribution. Its mean value defines the active velocity which increases with the active force linearly, but shows no dependence on the rotational diffusion coefficient. For the active diffusion coefficient measured in free space, it shows semi-quantitative agreement with the analytical result predicted by a minimal ABP model. Furthermore, the active diffusion coefficient is also calculated by performing a quantitative analysis on the ABP's distribution along x axis in a confinement potential. Comparing the active diffusion coefficients in the above two cases (in free space and in confinement), the validity of the ABP modeling implemented in MD simulations is confirmed. Possible reasons for the small deviation between the two diffusion coefficients are also discussed.展开更多
The no-slip boundary condition,i.e.,zero fluid velocity relative to the solid at the fluid-solid interface,has been very successful in describing many macroscopic flows.A problem of principle arises when the no-slip b...The no-slip boundary condition,i.e.,zero fluid velocity relative to the solid at the fluid-solid interface,has been very successful in describing many macroscopic flows.A problem of principle arises when the no-slip boundary condition is used to model the hydrodynamics of immiscible-fluid displacement in the vicinity of the moving contact line,where the interface separating two immiscible fluids intersects the solid wall.Decades ago it was already known that the moving contact line is incompatible with the no-slip boundary condition,since the latter would imply infinite dissipation due to a non-integrable singularity in the stress near the contact line.In this paper we first present an introductory review of the problem.We then present a detailed review of our recent results on the contact-line motion in immiscible two-phase flow,from molecular dynamics(MD)simulations to continuum hydrodynamics calculations.Through extensive MD studies and detailed analysis,we have uncovered the slip boundary condition governing the moving contact line,denoted the generalized Navier boundary condition.We have used this discovery to formulate a continuum hydrodynamic model whose predictions are in remarkable quantitative agreement with the MD simulation results down to the molecular scale.These results serve to affirm the validity of the generalized Navier boundary condition,as well as to open up the possibility of continuum hydrodynamic calculations of immiscible flows that are physically meaningful at the molecular level.展开更多
We develop a continuum hydrodynamic model for two-phase immiscible flows that involve electroosmotic effect in an electrolyte and moving contact line at solid surfaces.The model is derived through a variational approa...We develop a continuum hydrodynamic model for two-phase immiscible flows that involve electroosmotic effect in an electrolyte and moving contact line at solid surfaces.The model is derived through a variational approach based on the Onsager principle of minimum energy dissipation.This approach was first presented in the derivation of a continuum hydrodynamic model for moving contact line in neutral two-phase immiscible flows(Qian,Wang,and Sheng,J.Fluid Mech.564,333-360(2006)).Physically,the electroosmotic effect can be formulated by the Onsager principle as well in the linear response regime.Therefore,the same variational approach is applied here to the derivation of the continuum hydrodynamic model for charged two-phase immiscible flows where one fluid component is an electrolyte exhibiting electroosmotic effect on a charged surface.A phase field is employed to model the diffuse interface between two immiscible fluid components,one being the electrolyte and the other a nonconductive fluid,both allowed to slip at solid surfaces.Our model consists of the incompressible Navier-Stokes equation for momentum transport,the Nernst-Planck equation for ion transport,the Cahn-Hilliard phase-field equation for interface motion,and the Poisson equation for electric potential,along with all the necessary boundary conditions.In particular,all the dynamic boundary conditions at solid surfaces,including the generalized Navier boundary condition for slip,are derived together with the equations of motion in the bulk region.Numerical examples in two-dimensional space,which involve overlapped electric double layer fields,have been presented to demonstrate the validity and applicability of the model,and a few salient features of the two-phase immiscible electroosmotic flows at solid surface.The wall slip in the vicinity ofmoving contact line and the Smoluchowski slip in the electric double layer are both investigated.展开更多
Based on our continuum hydrodynamic model for immiscible two-phaseflows at solid surfaces, the stick-slip motion has been predicted for moving contactline at chemically patterned surfaces [Wang et al., J. Fluid Mech.,...Based on our continuum hydrodynamic model for immiscible two-phaseflows at solid surfaces, the stick-slip motion has been predicted for moving contactline at chemically patterned surfaces [Wang et al., J. Fluid Mech., 605 (2008), pp. 59-78].In this paper we show that the continuum predictions can be quantitatively verifiedby molecular dynamics (MD) simulations. Our MD simulations are carried out fortwo immiscible Lennard-Jones fluids confined by two planar solid walls in Poiseuilleflow geometry. In particular, one solid surface is chemically patterned with alternating stripes. For comparison, the continuum model is numerically solved using material parameters directly measured in MD simulations. From oscillatory fluid-fluidinterface to intermittent stick-slip motion of moving contact line, we have quantitativeagreement between the continuum and MD results. This agreement is attributed tothe accurate description down to molecular scale by the generalized Navier boundary condition in our continuum model. Numerical results are also presented for therelaxational dynamics of fluid-fluid interface, in agreement with a theoretical analysisbased on the Onsager principle of minimum energy dissipation.展开更多
基金Project supported by Hong Kong RGC CRF,China(Grant No.C1018-17G)GRF,China(Grant No.16228216)Jiangsu University Foundation(Grant No.20JDG20).
文摘In the numerical studies of active particles, models consisting of a solid body and a fluid body have been well established and widely used. In this work, such an active Brownian particle (ABP) is realized in molecular dynamics (MD) simulations. Immersed in a fluid, each ABP consists of a head particle and a spherical phantom region of fluid where the flagellum of a microswimmer takes effect. Quantitative control over the orientational persistence time is achieved via an external stochastic dynamics. This control makes it possible to validate ABP's diffusion property in a wide range of particle activity. In molecular description, the axial velocity of ABP exhibits a Gaussian distribution. Its mean value defines the active velocity which increases with the active force linearly, but shows no dependence on the rotational diffusion coefficient. For the active diffusion coefficient measured in free space, it shows semi-quantitative agreement with the analytical result predicted by a minimal ABP model. Furthermore, the active diffusion coefficient is also calculated by performing a quantitative analysis on the ABP's distribution along x axis in a confinement potential. Comparing the active diffusion coefficients in the above two cases (in free space and in confinement), the validity of the ABP modeling implemented in MD simulations is confirmed. Possible reasons for the small deviation between the two diffusion coefficients are also discussed.
基金supported by the grants DAG03/04.SC21 and RGC-CERG 604803。
文摘The no-slip boundary condition,i.e.,zero fluid velocity relative to the solid at the fluid-solid interface,has been very successful in describing many macroscopic flows.A problem of principle arises when the no-slip boundary condition is used to model the hydrodynamics of immiscible-fluid displacement in the vicinity of the moving contact line,where the interface separating two immiscible fluids intersects the solid wall.Decades ago it was already known that the moving contact line is incompatible with the no-slip boundary condition,since the latter would imply infinite dissipation due to a non-integrable singularity in the stress near the contact line.In this paper we first present an introductory review of the problem.We then present a detailed review of our recent results on the contact-line motion in immiscible two-phase flow,from molecular dynamics(MD)simulations to continuum hydrodynamics calculations.Through extensive MD studies and detailed analysis,we have uncovered the slip boundary condition governing the moving contact line,denoted the generalized Navier boundary condition.We have used this discovery to formulate a continuum hydrodynamic model whose predictions are in remarkable quantitative agreement with the MD simulation results down to the molecular scale.These results serve to affirm the validity of the generalized Navier boundary condition,as well as to open up the possibility of continuum hydrodynamic calculations of immiscible flows that are physically meaningful at the molecular level.
基金We would like to thank Professor Chun Liu for helpful discussions and comments on the early stages of thiswork.This publication is based onwork partially supported byAward No.SA-C0040/UK-C0016made by King Abdullah University of Science and Technology(KAUST),and Hong Kong RGC grant No.603510+1 种基金Sihong Shao is also supported by the National Natural Science Foundation of China(No.11101011)and the State Key Laboratory of ASIC&System(Fudan University)under the open project fund No.10KF015.
文摘We develop a continuum hydrodynamic model for two-phase immiscible flows that involve electroosmotic effect in an electrolyte and moving contact line at solid surfaces.The model is derived through a variational approach based on the Onsager principle of minimum energy dissipation.This approach was first presented in the derivation of a continuum hydrodynamic model for moving contact line in neutral two-phase immiscible flows(Qian,Wang,and Sheng,J.Fluid Mech.564,333-360(2006)).Physically,the electroosmotic effect can be formulated by the Onsager principle as well in the linear response regime.Therefore,the same variational approach is applied here to the derivation of the continuum hydrodynamic model for charged two-phase immiscible flows where one fluid component is an electrolyte exhibiting electroosmotic effect on a charged surface.A phase field is employed to model the diffuse interface between two immiscible fluid components,one being the electrolyte and the other a nonconductive fluid,both allowed to slip at solid surfaces.Our model consists of the incompressible Navier-Stokes equation for momentum transport,the Nernst-Planck equation for ion transport,the Cahn-Hilliard phase-field equation for interface motion,and the Poisson equation for electric potential,along with all the necessary boundary conditions.In particular,all the dynamic boundary conditions at solid surfaces,including the generalized Navier boundary condition for slip,are derived together with the equations of motion in the bulk region.Numerical examples in two-dimensional space,which involve overlapped electric double layer fields,have been presented to demonstrate the validity and applicability of the model,and a few salient features of the two-phase immiscible electroosmotic flows at solid surface.The wall slip in the vicinity ofmoving contact line and the Smoluchowski slip in the electric double layer are both investigated.
基金This publication is based on work partially supported by Award No.SA-C0040/UKC0016made by King Abdullah University of Science and Technology(KAUST),Hong Kong RGC grant CA05/06.SC01the Croucher Foundation Grant Z0138.T.Qian was also supported by Hong Kong RGC grant No.602007.
文摘Based on our continuum hydrodynamic model for immiscible two-phaseflows at solid surfaces, the stick-slip motion has been predicted for moving contactline at chemically patterned surfaces [Wang et al., J. Fluid Mech., 605 (2008), pp. 59-78].In this paper we show that the continuum predictions can be quantitatively verifiedby molecular dynamics (MD) simulations. Our MD simulations are carried out fortwo immiscible Lennard-Jones fluids confined by two planar solid walls in Poiseuilleflow geometry. In particular, one solid surface is chemically patterned with alternating stripes. For comparison, the continuum model is numerically solved using material parameters directly measured in MD simulations. From oscillatory fluid-fluidinterface to intermittent stick-slip motion of moving contact line, we have quantitativeagreement between the continuum and MD results. This agreement is attributed tothe accurate description down to molecular scale by the generalized Navier boundary condition in our continuum model. Numerical results are also presented for therelaxational dynamics of fluid-fluid interface, in agreement with a theoretical analysisbased on the Onsager principle of minimum energy dissipation.
