arXiv subjects

Manman Ma

Publications and source records attributed to Manman Ma.

8 recordsLinked to original sources

arXiv2021

A model for the electric field-driven deformation of a drop or vesicle in strong electrolyte solutions

A model is constructed to describe the arbitrary deformation of a drop or vesicle that contains and is embedded in an electrolyte solution, where the deformation is caused by an applied electric field. The applied field produces an electrokinetic flow or induced charge electro-osmosis. The model is based on the coupled Poisson-Nernst-Planck and Stokes equations. These are reduced or simplified by forming the limit of strong electrolytes, for which ion densities are relatively large, together with the limit of thin Debye layers. Debye layers of opposite polarity form on either side of the drop interface or vesicle membrane, together forming an electrical double layer. Two formulations of the model are given. One utilizes an integral equation for the velocity field on the interface or membrane surface together with a pair of integral equations for the electrostatic potential on the outer faces of the double layer. The other utilizes a form of the stress-balance boundary condition that incorporates the double layer structure into relations between the dependent variables on the layer's outer faces. This constitutes an interfacial boundary condition that drives an otherwise unforced Stokes flow outside the double layer. For both formulations relations derived from the transport of ions in each Debye layer give additional boundary conditions for the potential and ion concentrations outside the double layer.

physics.flu-dyn↗

arXiv2020

Adaptive finite element approximation for steady-state Poisson-Nernst-Planck equations

In this paper, we develop an adaptive finite element method for the nonlinear steady-state Poisson-Nernst-Planck equations, where the spatial adaptivity for geometrical singularities and boundary layer effects are mainly considered. As a key contribution, the steady-state Poisson-Nernst-Planck equations are studied systematically and rigorous analysis for a residual-based a posteriori error estimate of the nonlinear system is presented. With the help of Schauder fixed point theorem, we show the solution existence and uniqueness of the linearized system derived by taking $G-$derivatives of the nonlinear system, followed by the proof of the relationship between the error of solution and the a posteriori error estimator $\eta$. Numerical experiments are given to validate the efficiency of the a posteriori error estimator and demonstrate the expected rate of convergence. In the further tests, adaptive mesh refinements for geometrical singularities and boundary layer effects are successfully observed.

math.NA↗

arXiv2020

Modified Poisson-Nernst-Planck model with Coulomb and hard-sphere correlations

We develop a modified Poisson-Nernst-Planck model which includes both the long-range Coulomb and short-range hard-sphere correlations in its free energy functional such that the model can accurately describe the ion transport in complex environment and under a nanoscale confinement. The Coulomb correlation including the dielectric polarization is treated by solving a generalized Debye-H\"uckel equation which is a Green's function equation with the correlation energy of a test ion described by the self Green's function. The hard-sphere correlation is modeled through the modified fundamental measure theory. The resulting model is available for problems beyond the mean-field theory such as problems with variable dielectric media, multivalent ions, and strong surface charge density. We solve the generalized Debye-H\"uckel equation by the Wentzel-Kramers-Brillouin approximation, and study the electrolytes between two parallel dielectric surfaces. In comparison to other modified models, the new model is shown more accurate in agreement with particle-based simulations and capturing the physical properties of ionic structures near interfaces.

physics.comp-ph↗

arXiv2018

Deformation and stability of a viscous electrolyte drop in a uniform electric field

We study the deformation and breakup of an axisymmetric electrolyte drop which is freely suspended in an infinite dielectric medium and subjected to an imposed electric field. The electric potential in the drop phase is assumed small, so that its governing equation is approximated by a linearized Poisson-Boltzmann or modified Helmholtz equation (the Debye-H\"{u}ckel regime). An accurate and efficient boundary integral method is developed to solve the low-Reynolds-number flow problem for the time-dependent drop deformation, in the case of arbitrary Debye layer thickness. Extensive numerical results are presented for the case when the viscosity of the drop and surrounding medium are comparable. Qualitative similarities are found between the evolution of a drop with a thick Debye layer (characterized by the parameter $\chi\ll 1$, which is an inverse dimensionless Debye layer thickness) and a perfect dielectric drop in an insulating medium. In this limit, a highly elongated steady state is obtained for sufficiently large imposed electric field, and the field inside the drop is found to be well approximated using slender body theory. In the opposite limit $\chi\gg 1$, when the Debye layer is thin, the drop behaves as a highly conducting drop, even for moderate permittivity ratio $Q=\epsilon_1/\epsilon_2$, where $\epsilon_1, \epsilon_2$ is the dielectric permittivity of drop interior and exterior, respectively. For parameter values at which steady solutions no longer exist, we find three distinct types of unsteady solution or breakup modes. These are termed conical end formation, end splashing, and open end stretching. The second breakup mode, end splashing, resembles the breakup solution presented in a recent paper [R. B. Karyappa et al., J. Fluid Mech. 754, 550-589 (2014)]. We compute a phase diagram which illustrates the regions in parameter space in which the different breakup modes occur.

physics.flu-dyn↗

arXiv2015

Density functional formulation of the Random Phase Approximation for inhomogeneous fluids: application to the Gaussian core and Coulomb particles

Using the adiabatic connection, we formulate the free energy in terms of the correlation function of a fictitious system, $h_{\lambda}({\bf r},{\bf r}')$, where $\lambda$ determines the interaction strength. To obtain $h_{\lambda}({\bf r},{\bf r}')$ we use the Ornstein-Zernike equation, and the two equations constitute a general liquid-state framework for treating inhomogeneous fluids. As the two equations do not form a closed set, an approximate closure relation is required and it determines a type of an approximation. In the present work we investigate the random phase approximation (RPA) closure. We determine that this approximation is identical to the variational Gaussian approximation derived within the framework of the field-theory. We then apply our generalized RPA approximation to the Gaussian core model and Coulomb charges.

cond-mat.stat-mech↗

arXiv2015

Understanding depletion induced like-charge attraction from self-consistent field model

The interaction force between likely charged particles/surfaces is usually repulsive due to the Coulomb interaction. However, the counterintuitive like-charge attraction in electrolytes has been frequently observed in experiments, which has been theoretically debated for a long time. It is widely known that the mean field Poisson-Boltzmann theory cannot explain or predict this anomalous feature since it ignores many-body properties. In this paper, we develop efficient algorithm and perform the force calculation between two interfaces using a set of self-consistent equations which properly takes into account the electrostatic correlation and the dielectric-boundary effects. By solving the equations and calculating the pressure with the Debye-charging process, we show that the self-consistent equations could be used to study the attraction between like-charge surfaces from weak-coupling to mediate-coupling regime, and that the attraction is due to the electrostatics-driven entropic force which is significantly enhanced by the dielectric depletion of mobile ions. A systematic investigation shows that the interaction forces can be tuned by material permittivity, ionic size and valence, and salt concentration, and that the like-charge attraction exists only for specific regime of these parameters.

cond-mat.soft↗

arXiv2014

Self-consistent field model for strong electrostatic correlations and inhomogeneous dielectric media

Electrostatic correlations and variable permittivity of electrolytes are essential for exploring many chemical and physical properties of interfaces in aqueous solutions. We propose a continuum electrostatic model for the treatment of these effects in the framework of the self-consistent field theory. The model incorporates a space-or field-dependent dielectric permittivity and an excluded ion-size effect for the correlation energy. This results in a self-energy modified Poisson-Nernst-Planck or Poisson-Boltzmann equation together with state equations for the self energy and the dielectric function. We show that the ionic size is of significant importance in predicting a finite self energy for an ion in an inhomogeneous medium. Asymptotic approximation is proposed for the solution of a generalized Debye-Huckel equation, which has been shown to capture the ionic correlation and dielectric self energy. Through simulating ionic distribution surrounding a macroion, the modified self-consistent field model is shown to agree with particle-based Monte Carlo simulations. Numerical results for symmetric and asymmetric electrolytes demonstrate that the model is able to predict the charge inversion at high correlation regime in the presence of multivalent interfacial ions which is beyond the mean-field theory, and also show strong effect to double layer structure due to the space- or field-dependent dielectric permittivity.

cond-mat.soft↗

arXiv2014

Self-energy-modified Poisson-Nernst-Planck equations: WKB approximation and finite-difference approaches

We propose a modified Poisson-Nernst-Planck (PNP) model to investigate charge transport in electrolytes of inhomogeneous dielectric environment. The model includes the ionic polarization due to the dielectric inhomogeneity and the ion-ion correlation. This is achieved by the self energy of test ions through solving a generalized Debye-H\"uckel (DH) equation. We develop numerical methods for the system composed of the PNP and DH equations. Particularly, towards the numerical challenge of solving the high-dimensional DH equation, we developed an analytical WKB approximation and a numerical approach based on the selective inversion of sparse matrices. The model and numerical methods are validated by simulating the charge diffusion in electrolytes between two electrodes, for which effects of dielectrics and correlation are investigated by comparing the results with the prediction by the classical PNP theory. We find that, at the length scale of the interface separation comparable to the Bjerrum length, the results of the modified equations are significantly different from the classical PNP predictions mostly due to the dielectric effect. It is also shown that when the ion self energy is in weak or mediate strength, the WKB approximation presents a high accuracy, compared to precise finite-difference results.

physics.comp-ph↗