Article
Mathematics, Applied
Mihaela Ignatova, Jingyang Shu
Summary: The study demonstrates the global existence and uniqueness of solutions to the coupled Nernst-Planck and Euler equations on T-2, including for high-order moment norms, and shows convergence to solutions of another set of equations as viscosity tends to zero. This applies to large data scenarios.
SIAM JOURNAL ON MATHEMATICAL ANALYSIS
(2021)
Article
Engineering, Chemical
Xu Wang, Yawei Du, Jie Liu, Fan Xu, Zhiyong Ji, Xiaofu Guo, Fei Li, Junsheng Yuan
Summary: Electrodialysis metathesis is an attractive technology for synthesizing electrolyte using electrodialysis. In this study, a mathematical model based on Nernst-Planck equations was developed to describe the continuous EDM process, and the results were verified by laboratory and pilot-scale experiments. The economic feasibility of an industrial scale process was evaluated.
Article
Engineering, Chemical
Carolina Otero, Adriana Urbina, Eligio P. Rivero, Francisca A. Rodriguez
Summary: Electrodeionization (EDI) is a beneficial technology for desalination of brackish water. This paper presents an experimental study and mathematical modeling of an EDI process, analyzing the current density distribution and its impact on ion removal and performance. The model is capable of describing the effects of concentration and cell voltage changes on current density and desalination rate.
Article
Chemistry, Physical
Hajnalka Fabian, Zsofia Sarkadi, Monika Valisko, Dirk Gillespie, Dezso Boda
Summary: This study reveals that localized charges in nanopores profoundly influence Ca2+ vs. K+ selectivity by enhancing charge inversion at the pore wall. This finding is essential for understanding ion channel selectivity.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Computer Science, Interdisciplinary Applications
Thomas Roy, Julian Andrej, Victor A. Beck
Summary: The simulation of flowing electrochemical systems is becoming increasingly important in the context of intermittent renewable energy and electrochemical technologies. The high Peclet regime of many applications makes off-the-shelf discretization methods unsuitable. This work presents a high-order Discontinuous Galerkin scheme specifically designed for the electroneutral Nernst-Planck equations. The scheme incorporates charge conservation formulation and different treatments for advection, migration, diffusion, and electric potential.
JOURNAL OF COMPUTATIONAL PHYSICS
(2023)
Article
Mathematics, Applied
Rong Shen, Yong Wang
Summary: This study examines the stability of the stationary solution to the three-dimensional damped Poisson-Nernst-Planck-Euler equations. It demonstrates that under a general nonconstant doping profile, the stationary system only has a semitrivial solution. Additionally, under small initial data, the existence and uniqueness of the global strong solution to the nonstationary system are proven.
MATHEMATICAL METHODS IN THE APPLIED SCIENCES
(2022)
Article
Engineering, Geological
Jian Zhou, Qiyun Gan, Yanli Tao
Summary: A new theoretical equation for calculating electro-osmotic permeability is proposed in this study, considering ions migration in the soil during electro-osmotic drainage. The model focuses on essential characteristics of electro-osmotic processes and provides better explanation of electro-osmotic phenomenon compared to existing models. The proposed model has smaller calculation error and wider application range, making it a more accurate option for estimating electro-osmotic permeability.
Article
Chemistry, Physical
G. Barbero, A. M. Scarfone
Summary: The DC response of an electrochemical system under an external potential difference is investigated using the Poisson-Nernst-Planck model. It is found that the current density exhibits a functional dependence on the applied potential difference similar to the Butler-Volmer equation for an electrolytic cell.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Mathematics, Applied
Yiya Qiu, Lifeng Zhao
Summary: We construct a special C1, α blow up solution to the three dimensional system modeling electro-hydrodynamics, which is strongly coupled with incompressible Euler equation and Nernst-Planck-Poisson equation. Our construction lies on the framework established in Elgindi et al. (2021) and relies on a special solution to variant spherical Laplacian.
NONLINEAR ANALYSIS-THEORY METHODS & APPLICATIONS
(2023)
Article
Chemistry, Analytical
Roshanak Dolatabadi, Ali Mohammadi, Mostafa Baghani
Summary: The study focuses on the ion transport mechanism in electromembrane extraction (EME) and uses a 2D numerical simulation to analyze mass transfer behavior and analyte recovery. Factors such as initial analyte concentration, SLM thickness, applied potential, diffusion coefficient, and reservoir pH are considered as process variables. The model predicts that analyte diffusivity, distribution coefficient, and protonation levels in the solutions play key roles in EME.
ANALYTICA CHIMICA ACTA
(2021)
Article
Engineering, Chemical
Dongxu Jin, Ruyu Xi, Shiming Xu, Ping Wang, Xi Wu
Summary: A two-dimensional RED model based on the Nernst-Planck framework was developed to investigate the effects of solution inlet velocity, IEM fixed charge concentration, and cell pair length on RED performance. The study revealed mechanisms governing variations in performance parameters based on ion transport behavior and provided a clearer understanding of the connection between ion transport behavior and stack performance.
Article
Chemistry, Multidisciplinary
Ziang Xu, Yiwen Liao, Maobin Pang, Lei Wan, Qin Xu, Yihan Zhen, Baoguo Wang
Summary: Water dissociation with bipolar membranes is optimized by constructing a stable C-C covalent interlocking interlayer, which enhances physical binding strength and ionic transportation rate. This design achieves unprecedented water dissociation performance and long-term stability. It also enables continuous NH3 electrosynthesis with high efficiency, low energy consumption, and state-of-the-art yield, providing innovative design principles for emerging ampere-level BM electrochemical devices.
ENERGY & ENVIRONMENTAL SCIENCE
(2023)
Article
Computer Science, Interdisciplinary Applications
Xuguang Yang, Ting Zhang, Yuze Zhang
Summary: This paper focuses on the axisymmetric electrokinetic flows in MEMS and uses the Nernst-Planck model under the cylindrical coordinate system to describe the flows. A coupled lattice Boltzmann method is proposed to solve the axisymmetric NP model and is validated through numerical studies on circular tubes and annular ducts. The numerical results show good agreement with reported data.
INTERNATIONAL JOURNAL OF MODERN PHYSICS C
(2023)
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
Mathematics, Applied
Elie Abdo, Mihaela Ignatova
Summary: The study focuses on the long time dynamics of solutions of 2D periodic Nernst-Planck-Navier-Stokes systems driven by body charges and body forces. It is demonstrated that in the absence of body charges but with fluid body forces present, the charge density of the ions exponentially converges to zero, and the ion concentrations exponentially converge to time independent constants. Meanwhile, the fluid remains dynamically active throughout the process. In the general case of body charges and body forces, the solutions converge in time to an invariant finite dimensional compact set in phase space.
Article
Chemistry, Physical
Wolfgang Dreyer, Clemens Guhlke, Ruediger Mueller
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2015)
Article
Chemistry, Physical
Wolfgang Dreyer, Clemens Guhlke, Ruediger Mueller
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2016)
Article
Mathematics, Applied
W. Dreyer, C. Guhlke, M. Landstorfer, R. Mueller
EUROPEAN JOURNAL OF APPLIED MATHEMATICS
(2018)
Article
Mathematics, Applied
Martin Eigel, Rudiger Mueller
IMA JOURNAL OF NUMERICAL ANALYSIS
(2018)
Article
Mathematics, Applied
Soeren Bartels, Ruediger Mueller
MATHEMATICS OF COMPUTATION
(2011)
Article
Mathematics, Applied
Soeren Bartels, Ruediger Mueller
NUMERISCHE MATHEMATIK
(2011)
Article
Mathematics, Applied
Soeren Bartels, Ruediger Mueller, Christoph Ortner
SIAM JOURNAL ON NUMERICAL ANALYSIS
(2011)
Article
Physics, Multidisciplinary
Wolfgang Dreyer, Clemens Guhlke, Ruediger Mueller
Article
Electrochemistry
J. Fuhrmann, C. Guhlke, A. Linke, C. Merdon, R. Mueller
ELECTROCHIMICA ACTA
(2019)
Article
Physics, Multidisciplinary
Wolfgang Dreyer, Clemens Guhlkea, Ruediger Mueller
EUROPEAN PHYSICAL JOURNAL-SPECIAL TOPICS
(2019)
Article
Electrochemistry
Petr Vagner, Clemens Guhlke, Vojtech Milos, Ruediger Mueller, Juergen Fuhrmann
JOURNAL OF SOLID STATE ELECTROCHEMISTRY
(2019)
Article
Electrochemistry
M. Landstorfer, R. Mueller
Summary: The dielectric susceptibility x is an elementary quantity in electrochemical double layers, and its dependency on salt concentration and electric fields affects the behavior of the system. If x is a function of species concentrations and electric field, the model equations need to be generalized. Concentration and field dependent x can significantly change the width of the boundary layer and the distribution of ion concentrations.
ELECTROCHIMICA ACTA
(2022)
Article
Electrochemistry
Rudiger Mueller, Juergen Fuhrmann, Manuel Landstorfer
JOURNAL OF THE ELECTROCHEMICAL SOCIETY
(2020)
Article
Mathematics, Applied
Soeren Bartels, Ruediger Mueller
INTERFACES AND FREE BOUNDARIES
(2010)
Article
Chemistry, Physical
Sergey Yu. Ketkov, Sheng-Yuan Tzeng, Elena A. Rychagova, Anton N. Lukoyanov, Wen-Bih Tzeng
Summary: Metallocenes, including methylcobaltocene, play important roles in various fields of chemistry. The ionization energy and vibrational structure of (Cp ')(Cp)Co can be influenced by introducing methyl substituents. The mass-analyzed threshold ionization spectrum and DFT calculations provide accurate information about the properties and transformations of (Cp ')(Cp)Co.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Review
Chemistry, Physical
Qifeng Mu, Jian Hu
Summary: Polymer mechanochemistry has experienced a renaissance due to the rapid development of mechanophores and principles governing mechanochemical transduction or material strengthening. It has not only provided fundamental guidelines for converting mechanical energy into chemical output, but also found applications in engineering and smart devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Da Hye Yang, Francesco Ricci, Fredrik L. Nordstrom, Na Li
Summary: Through systematic evaluation of the oiling-out behavior of procaine, we identified both stable and metastable liquid-liquid phase separation, and established phase diagrams to assist in rational selection of crystallization strategies.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Vikki Anand Varma, Simmie Jaglan, Mohd Yasir Khan, Sujin B. Babu
Summary: Designing engineering structures like nanocages, shells, and containers through self-assembly of colloids is a challenging problem. This work proposes a simple model for the subunit, which leads to the formation of monodispersed spherical cages or containers. The model with only one control parameter can be used to design cages with the desired radius.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Hainan Jiang, Yaolong He, Xiaolin Li, Zhiyao Jin, Huijie Yu, Dawei Li
Summary: The cycling lifespan and coulombic efficiency of lithium-ion batteries are crucial for high C-rate applications. The Li-ion concentration plays a crucial role in determining the mechanical integrity and structural stability of electrodes. This study focuses on graphite as the working electrode and establishes an experimental system to investigate the mechanical properties of composite graphite electrode at different C-rates. Considering the effect of Li-ion concentration in stress analysis is found to be significant.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Zhiye Wang, Yunchuan Li, Mingjun Sun
Summary: This study investigates the influence of intramolecular pi-pi interactions on the electronic transport capabilities of molecules. By designing and analyzing three pi-conjugated molecules, the researchers observe that different pi-conjugated structures have varying effects on electron transport. The findings provide a theoretical foundation for designing single-molecule electronic devices with multiple electron channels based on intramolecular pi-pi interactions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Yuandong Xu, Haoyang Feng, Chaoyang Dong, Yuqing Yang, Meng Zhou, Yajun Wei, Hui Guo, Yaqing Wei, Jishan Su, Yingying Ben, Xia Zhang
Summary: Hollow MoS2 cubes and spheres were successfully synthesized using a one-step hydrothermal method with the hard template method. The hollow MoS2 cubes exhibited higher specific capacitance and energy density compared to the hollow MoS2 spheres. The symmetrical supercapacitors assembled with these hollow structures showed good performance and high capacity retention after multiple cycles. These findings suggest that controlling the pore structure and surface characteristics of MoS2 is crucial for enhancing its electrochemical properties.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Ainhoa Oliden-Sanchez, Rebeca Sola-Llano, Joaquin Perez-Pariente, Luis Gomez-Hortiguela, Virginia Martinez-Martinez
Summary: The combination of photoactive molecules and inorganic structures is important for the development of advanced materials in optics. In this study, bulky dyes were successfully encapsulated in a zeolitic framework, resulting in emission throughout the visible spectrum.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Miaomiao Zhang, Cunyuan Pei, Qiqi Xiang, Lintao Liu, Zhongxu Dai, Huijuan Ma, Shibing Ni
Summary: The design of a solid electrolyte interphase (SEI) plays a crucial role in improving the electrochemical performance of anode materials. In this study, lithium difluoro(oxalate)borate (LiDFOB) is used as an electrolyte additive to form a protective SEI film on Li3VO4 (LVO) anodes. The addition of LiDFOB results in a dense, uniform, stable, and LiF-richer SEI, which enhances the Li-ion storage kinetics. The generated SEI also prevents further decomposition of the electrolyte and maintains the morphology of LVO anodes during charge/discharge processes. This work demonstrates the effectiveness of LiDFOB as a multi-functional additive for LiPF6 electrolytes and provides insights into SEI construction for high-performance LVO anodes.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
B. V. Andryushechkin, T. V. Pavlova, V. M. Shevlyuga
Summary: The atomic structure of the Ag(111)-p(4 x 4)-O phase was reexamined and two phases with the same periodicity were discovered. It was demonstrated that the accepted Ag6 model is incompatible with high-resolution oxygen-sensitive STM images.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
S. L. Romo-Avila, D. Marquez-Ruiz, R. A. Guirado-Lopez
Summary: In this study, we used density functional theory (DFT) calculations to investigate the interaction between model graphene oxide (GO) nanostructures and chlorine monoxide ClO. We aimed to understand the role of this highly oxidizing species in breaking C-C bonds and forming significant holes on GO sheets. Our results showed that C-C bonds in a single graphene oxide sheet can be broken through a simple mechanism involving the dissociation of two chemically attached ClO molecules. The formation of carbonyl groups and holes on the GO surface was also observed. This study provides important insights into the degradation of carbon nanotubes and the stability of GO during the myeloperoxidase (MPO) catalytic cycle.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Alberto Garcia-Fernandez, Birgit Kammlander, Stefania Riva, Hakan Rensmo, Ute B. Cappel
Summary: In this study, the X-ray stability of five different lead halide perovskite compositions (MAPbI3, MAPbCl3, MAPbBr3, FAPbBr3, CsPbBr3) was investigated using photoelectron spectroscopy. Different degradation mechanisms and resistance to X-ray were observed depending on the crystal composition. Overall, perovskite compositions based on the MA+ cation were found to be less stable than those based on FA+ or Cs+. Metallic lead formation was most easily observed in the chloride perovskite, followed by bromide, and very little in MAPbI3. Multiple degradation processes were identified for the bromide compositions, including ion migration, formation of volatile and solid products, as well as metallic lead. CsBr was formed as a solid degradation product on the surface of CsPbBr3.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Timofei Rostilov, Vadim Ziborov, Alexander Dolgoborodov, Mikhail Kuskov
Summary: The shock-loading behavior of nanomaterials is investigated in this study. It is found that shock compaction waves exhibit a distinct two-step structure, with the formation of faster precursor waves that travel ahead of the main compaction waves. The complexity of the shock Hugoniot curve of the tested nanomaterial is described, and the effect of initial porosity on the compressed states is demonstrated.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Sergey S. Nikitin, Alexander D. Koryakov, Elizaveta A. Antipinskaya, Alexey A. Markov, Mikhail V. Patrakeev
Summary: The stability of La1/3Sr2/3Fe1-xMnxO3-delta, a perovskite-type oxide, under reducing conditions is dependent on the manganese content. Increasing the manganese content leads to a decrease in stability. The behavior of iron and manganese in the oxide shows distinct differences, which can be attributed to the difference in the enthalpy of oxidation reactions. Additionally, the change in the La/Sr ratio affects the concentration of iron and manganese ions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Mosayeb Naseri, Shirin Amirian, Mehrdad Faraji, Mohammad Abdur Rashid, Maicon Pierre Lourenco, Venkataraman Thangadurai, D. R. Salahub
Summary: Inspired by the successful transfer of freestanding ultrathin films of SrTiO3 and BiFeO3, this study assessed the structural stability and investigated the electronic, optical, and thermoelectric properties of a group of two-dimensional perovskite-type materials called perovskenes. The findings revealed that these materials are wide bandgap semiconductors with potential application in UV shielding. Moreover, they exhibit better electrical and thermal conductivity at high temperatures, enabling efficient power generation in thermoelectric devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)