Article
Physics, Multidisciplinary
R. Blossey, R. Podgornik
Summary: We present a comprehensive continuum model that can handle both electrostatic and structural interactions in liquid dielectrics. Using a two-order parameter description based on charge density and polarization, we derive a field-theoretic model that generalizes previous theories. Our theory explicitly includes electrostatic and structural interactions in the bulk of the liquid and allows for polarization charges within a Drude model. We provide a detailed description of the boundary conditions, including the charge regulation mechanism and surface polarization, and analyze an exemplary model case. Future applications for predicting and validating experimental results are outlined.
JOURNAL OF PHYSICS A-MATHEMATICAL AND THEORETICAL
(2023)
Article
Chemistry, Multidisciplinary
Paramita Mahapatra, H. Ohshima, Partha P. Gopmandal
Summary: The biomimetic core-shell nanoparticles coated with membranes of various biological cells have attracted significant research interest for their applications in targeted drug delivery systems. The study presents an analytical theory for electrophoresis of such nanoparticles coated with cell membranes in electrolyte solution, considering effects of finite ion size and ion partitioning. The proposed analytical theory for Donnan potential and electrophoretic mobility is applicable for moderately to highly charged core-shell particles.
Article
Chemistry, Physical
Jong-Sam Jon, Won-Kwang Ri, Kye-Ryong Sin, Yong-Chol Son, Kwang-Won Jo, Jong-Su Pak, Song-Jin Kim, Ye-Jin Ri, Yong-Chol An
Summary: Based on molecular kinetic consideration, a solvation effect-incorporated PB equation was derived, taking into account the dynamic properties of the ionic atmosphere and ion solvation shell. The equation introduced a solvated ionic screening thickness, incorporating both the ionic atmosphere thickness and the screening thickness of the solvation shell. The solution of the equation divided the total electric potential into two terms, representing the effects of ions on solvation shells and vice versa. Analytical expressions for ion-solvent molecular dipole moment interaction potential energy, activity coefficients, and mean lifetimes of solvation shells were established using the linearized SEI-PB equation. The SEI-PB equation was found to have peculiarity due to its inclusion of solvation effect and dielectric saturation, implicitly connecting the two.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Computer Science, Interdisciplinary Applications
Yiran Qian, Cheng Wang, Shenggao zhou
Summary: A novel energy stable numerical scheme is proposed for the Poisson-Nernst-Planck-Cahn-Hilliard equations with steric interactions, which has been validated to be first-order accurate in time and second-order accurate in space, preserving properties such as mass conservation, positivity, and free energy dissipation at the discrete level. The numerical results demonstrate the ability of the scheme to capture nanostructures in highly concentrated electrolytes, highlighting the need for robust, energy stable numerical schemes that allow large time stepping for multiple time relaxation dynamics with metastability.
JOURNAL OF COMPUTATIONAL PHYSICS
(2021)
Article
Computer Science, Interdisciplinary Applications
Dexuan Xie
Summary: In this paper, a nonuniform size modified Poisson-Boltzmann ion channel (nuSMPBIC) model is proposed to describe the electrostatic potential and ionic concentrations as a nonlinear system. The model is solved using a damped two-block iterative method and a modified Newton iterative scheme. The numerical results demonstrate the importance of considering nonuniform ion sizes in ion channel simulations.
JOURNAL OF COMPUTATIONAL PHYSICS
(2022)
Article
Chemistry, Physical
Nicolas Lesniewska, Audrey Beaussart, Jerome F. L. Duval
Summary: A constant Donnan potential is established when a charged layer equilibrates with an electrolyte solution, due to charge-driven accumulation of counterions and companion exclusion of coions. In this study, the condition underlying the applicability of Donnan electrostatic representation is revisited, taking into account steric effects mediated by the sizes of the electrolyte ions and structural layer charges. The existence and magnitude of the Donnan potential depend on the key molecular descriptors of the electrolyte and soft interface, and deviations from predictions based on classical Donnan potential expression for dilute electrolytes are quantified.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Engineering, Chemical
Dung T. Nguyen, Van-Sang Pham
Summary: This work conducted a detailed study on the ion transport, factors controlling it, and its effect on the desalination efficiency of the return-flow ion concentration polarization desalination system through numerical simulation. The simulation results showed that increasing feeding flow rate increased the current and current utilization, decreased the salt removal ratio, and reduced the energy per ion removed. The findings provide valuable insights for optimizing the design and operation of the system.
CHEMICAL ENGINEERING RESEARCH & DESIGN
(2022)
Article
Mathematics, Applied
Yuanzhen Shao, Elizabeth Hawkins, Kai Wang, Zhan Chen
Summary: This study aims to provide mathematical support for a promising geometric flow based computational solvation model and improve upon it. By explicitly including physical constraints, a mathematically well-posed constrained model is obtained. By proposing a family of generalized constrained energy functionals, solvation free energies can be predicted and compared to previous unconstrained models.
COMPUTERS & MATHEMATICS WITH APPLICATIONS
(2022)
Article
Computer Science, Interdisciplinary Applications
Dexuan Xie, Zhen Chao
Summary: This paper introduces a novel dielectric continuum ion channel model called the PNPSIC model, which utilizes the biological and geometrical characteristics of a single ion channel. A PNPSIC finite element solver is developed and implemented, demonstrating its convergence, efficiency, and high performance. The model is validated by experimental data and applied to electric current calculations.
JOURNAL OF COMPUTATIONAL PHYSICS
(2023)
Article
Mathematics, Applied
Nader Masmoudi, Mohamed Lazhar Tayeb
Summary: This study analyzes an approximation by diffusion of a nonlinear Boltzmann equation for Fermi-Dirac statistics. The model is applicable to an unbounded velocity space and Poisson coupling. The control of the distribution function and the transition to the limit are achieved through careful analysis of entropy and entropy-dissipation using the duality method.
JOURNAL DE MATHEMATIQUES PURES ET APPLIQUEES
(2022)
Article
Computer Science, Interdisciplinary Applications
Wei Dou, Minhong Chen, Shenggao Zhou
Summary: This work proposes a fast iterative method for local steric PB theories, in which the electrostatic potential is governed by the Poisson's equation, ionic concentrations satisfy equilibrium conditions. The proposed method treats ionic concentrations as scalar implicit functions of the electrostatic potential and establishes their existence, uniqueness, boundness, and smoothness rigorously. It also suggests a new precomputing-interpolation strategy to speed up computations and shows local quadratic convergence for the proposed numerical methods.
COMPUTER PHYSICS COMMUNICATIONS
(2023)
Article
Chemistry, Multidisciplinary
Zhen Chao, Dexuan Xie
Summary: This paper introduces an improved PNPic model and its finite element solver, studies the impact of different ionic species on ion channel proteins, shows that gA's cation selectivity is unaffected by changes in conditions, and presents a numerical scheme for computing electric currents. The scheme is used to calculate current-voltage curves, validating the model and solver with experimental data.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2021)
Article
Chemistry, Physical
Abbos Shodiev, Franco M. Zanotto, Jia Yu, Mehdi Chouchane, Jianlin Li, Alejandro A. Franco
Summary: Electrolyte infiltration is a critical step in Lithium-ion battery manufacturing, and it can be influenced by adjusting the porous mesostructure and dimensions of the electrodes and separator. By optimizing the porosity, porosity distribution, and particle size distribution of the active material, the electrolyte infiltration process can be improved, reducing both time and energy consumption in the manufacturing process.
ENERGY STORAGE MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Zengming Zhang, Chenkun Li, Jianbo Zhang, Michael Eikerling, Jun Huang
Summary: Ion transport in nanoconfined electrolytes exhibits nonlinear effects and boundary effects, which are crucial for the design of electrochemical energy systems. A nonlinear Poisson-Nernst-Planck theory is employed to study ion transport in nanoconfined electrolytes with different cell configurations. Nonmonotonic charging behavior is observed when the electrolyte is placed between a blocking electrode and an electrolyte reservoir, while normal monotonic behaviors are seen when the electrolyte is placed between two blocking electrodes. The impedance shapes depend on the definition of surface charge and the electrode potential, with the possibility of an additional arc at potentials away from the potential of zero charge.
Article
Thermodynamics
Ali Imran, Muhammad Asif Zahoor Raja, Muhammad Shoaib, Muhammad Zeb, Kottakkaran Sooppy Nisar
Summary: A novel theoretical model is proposed for the electro osmotic flow of a Williamson fluid model in a micro ciliated channel, taking into account heat transfer phenomena. The Poisson-Boltzmann equation is solved analytically to obtain expressions for the axial velocity, pressure gradient, temperature, and stream functions using a perturbation technique, while the transverse velocity and pressure rise profile are investigated numerically using MATHEMATICA software. The effects of various parameters on velocity distribution, temperature, pressure gradient, and pressure rise per wavelength are presented graphically. Additionally, cilia are found to play an important role in ductus efferentes, sperm transportation, and various drug delivery mechanisms.
CASE STUDIES IN THERMAL ENGINEERING
(2023)
Article
Computer Science, Interdisciplinary Applications
Tian Liang, Lin Fu
Summary: In this work, a new shock-capturing framework is proposed based on a new candidate stencil arrangement and the combination of infinitely differentiable non-polynomial RBF-based reconstruction in smooth regions with jump-like non-polynomial interpolation for genuine discontinuities. The resulting scheme achieves high order accuracy and resolves genuine discontinuities with sub-cell resolution.
JOURNAL OF COMPUTATIONAL PHYSICS
(2024)
Article
Computer Science, Interdisciplinary Applications
Lukas Lundgren, Murtazo Nazarov
Summary: In this paper, a high-order accurate finite element method for incompressible variable density flow is introduced. The method addresses the issues of saddle point system and stability problem through Schur complement preconditioning and artificial compressibility approaches, and it is validated to have high-order accuracy for smooth problems and accurately resolve discontinuities.
JOURNAL OF COMPUTATIONAL PHYSICS
(2024)
Article
Computer Science, Interdisciplinary Applications
Gabriele Ciaramella, Laurence Halpern, Luca Mechelli
Summary: This paper presents a novel convergence analysis of the optimized Schwarz waveform relaxation method for solving optimal control problems governed by periodic parabolic PDEs. The analysis is based on a Fourier-type technique applied to a semidiscrete-in-time form of the optimality condition, which enables a precise characterization of the convergence factor at the semidiscrete level. The behavior of the optimal transmission condition parameter is also analyzed in detail as the time discretization approaches zero.
JOURNAL OF COMPUTATIONAL PHYSICS
(2024)
Article
Computer Science, Interdisciplinary Applications
Jonas A. Actor, Xiaozhe Hu, Andy Huang, Scott A. Roberts, Nathaniel Trask
Summary: This article introduces a scientific machine learning framework that uses a partition of unity architecture to model physics through control volume analysis. The framework can extract reduced models from full field data while preserving the physics. It is applicable to manifolds in arbitrary dimension and has been demonstrated effective in specific problems.
JOURNAL OF COMPUTATIONAL PHYSICS
(2024)
Article
Computer Science, Interdisciplinary Applications
Nozomi Magome, Naoki Morita, Shigeki Kaneko, Naoto Mitsume
Summary: This paper proposes a novel strategy called B-spline based SFEM to fundamentally solve the problems of the conventional SFEM. It uses different basis functions and cubic B-spline basis functions with C-2-continuity to improve the accuracy of numerical integration and avoid matrix singularity. Numerical results show that the proposed method is superior to conventional methods in terms of accuracy and convergence.
JOURNAL OF COMPUTATIONAL PHYSICS
(2024)
Article
Computer Science, Interdisciplinary Applications
Timothy R. Law, Philip T. Barton
Summary: This paper presents a practical cell-centred volume-of-fluid method for simulating compressible solid-fluid problems within a pure Eulerian setting. The method incorporates a mixed-cell update to maintain sharp interfaces, and can be easily extended to include other coupled physics. Various challenging test problems are used to validate the method, and its robustness and application in a multi-physics context are demonstrated.
JOURNAL OF COMPUTATIONAL PHYSICS
(2024)
Article
Computer Science, Interdisciplinary Applications
Xing Ji, Fengxiang Zhao, Wei Shyy, Kun Xu
Summary: This paper presents the development of a third-order compact gas-kinetic scheme for compressible Euler and Navier-Stokes solutions, constructed particularly for an unstructured tetrahedral mesh. The scheme demonstrates robustness in high-speed flow computation and exhibits excellent adaptability to meshes with complex geometrical configurations.
JOURNAL OF COMPUTATIONAL PHYSICS
(2024)
Article
Computer Science, Interdisciplinary Applications
Alsadig Ali, Abdullah Al-Mamun, Felipe Pereira, Arunasalam Rahunanthan
Summary: This paper presents a novel Bayesian statistical framework for the characterization of natural subsurface formations, and introduces the concept of multiscale sampling to localize the search in the stochastic space. The results show that the proposed framework performs well in solving inverse problems related to porous media flows.
JOURNAL OF COMPUTATIONAL PHYSICS
(2024)
Article
Computer Science, Interdisciplinary Applications
Jacob Rains, Yi Wang, Alec House, Andrew L. Kaminsky, Nathan A. Tison, Vamshi M. Korivi
Summary: This paper presents a novel method called constrained optimized DMD with Control (cOptDMDc), which extends the optimized DMD method to systems with exogenous inputs and can enforce the stability of the resulting reduced order model (ROM). The proposed method optimally places eigenvalues within the stable region, thus mitigating spurious eigenvalue issues. Comparative studies show that cOptDMDc achieves high accuracy and robustness.
JOURNAL OF COMPUTATIONAL PHYSICS
(2024)
Article
Computer Science, Interdisciplinary Applications
Andrea La Spina, Jacob Fish
Summary: This work introduces a hybridizable discontinuous Galerkin formulation for simulating ideal plasmas. The proposed method couples the fluid and electromagnetic subproblems monolithically based on source and employs a fully implicit time integration scheme. The approach also utilizes a projection-based divergence correction method to enforce the Gauss laws in challenging scenarios. Numerical examples demonstrate the high-order accuracy, efficiency, and robustness of the proposed formulation.
JOURNAL OF COMPUTATIONAL PHYSICS
(2024)
Article
Computer Science, Interdisciplinary Applications
Junhong Yue, Peijun Li
Summary: This paper proposes two numerical methods (IP-FEM and BP-FEM) to study the flexural wave scattering problem of an arbitrary-shaped cavity on an infinite thin plate. These methods successfully decompose the fourth-order plate wave equation into the Helmholtz and modified Helmholtz equations with coupled conditions on the cavity boundary, providing an effective solution to this challenging problem.
JOURNAL OF COMPUTATIONAL PHYSICS
(2024)
Article
Computer Science, Interdisciplinary Applications
William Anderson, Mohammad Farazmand
Summary: We develop fast and scalable methods, called RONS, for computing reduced-order nonlinear solutions. These methods have been proven to be highly effective in tackling challenging problems, but become computationally prohibitive as the number of parameters grows. To address this issue, three separate methods are proposed and their efficacy is demonstrated through examples. The application of RONS to neural networks is also discussed.
JOURNAL OF COMPUTATIONAL PHYSICS
(2024)
Article
Computer Science, Interdisciplinary Applications
Marco Caliari, Fabio Cassini
Summary: In this paper, a second order exponential scheme for stiff evolutionary advection-diffusion-reaction equations is proposed. The scheme is based on a directional splitting approach and uses computation of small sized exponential-like functions and tensor-matrix products for efficient implementation. Numerical examples demonstrate the advantage of the proposed approach over state-of-the-art techniques.
JOURNAL OF COMPUTATIONAL PHYSICS
(2024)
Article
Computer Science, Interdisciplinary Applications
Sebastiano Boscarino, Seung Yeon Cho, Giovanni Russo
Summary: This work proposes a high order conservative semi-Lagrangian method for the inhomogeneous Boltzmann equation of rarefied gas dynamics. The method combines a semi-Lagrangian scheme for the convection term, a fast spectral method for computation of the collision operator, and a high order conservative reconstruction and a weighted optimization technique to preserve conservative quantities. Numerical tests demonstrate the accuracy and efficiency of the proposed method.
JOURNAL OF COMPUTATIONAL PHYSICS
(2024)
Article
Computer Science, Interdisciplinary Applications
Jialei Li, Xiaodong Liu, Qingxiang Shi
Summary: This study shows that the number, centers, scattering strengths, inner and outer diameters of spherical shell-structured sources can be uniquely determined from the far field patterns. A numerical scheme is proposed for reconstructing the spherical shell-structured sources, which includes a migration series method for locating the centers and an iterative method for computing the inner and outer diameters without computing derivatives.
JOURNAL OF COMPUTATIONAL PHYSICS
(2024)