Article
Chemistry, Physical
Yasuya Nakayama
Summary: This passage discusses the influence of the dielectric constant of an electrolyte solution on electrostatic interactions between colloids and interfaces, which is determined by the salinity and the type of salt. Simulation and experimental analysis show that the weakened dielectric decrement at high salinity is primarily due to partial dehydration, and the onset volume fraction of partial dehydration is salt-specific and correlated with solvation free energy.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2023)
Article
Electrochemistry
Tiejun Xiao, Yun Zhou
Summary: In this paper, a nonlocal electrostatics model is developed for ions in primitive electrolyte solutions. Through a self-consistent determination of parameters, the theory can reproduce the well known multi-Yukawa electric potentials in concentrated electrolyte solutions, applicable to spherical ions, and shows good agreement with HNC theory.
ELECTROCHIMICA ACTA
(2021)
Article
Chemistry, Physical
Richard Buchner, Glenn Hefter
Summary: The aqueous solutions of zinc sulfate were studied using dielectric relaxation spectroscopy at 25 degrees C. The results showed the presence of four Debye processes, two solvent-related modes at higher frequencies, and two solute-related modes at lower frequencies. The effective hydration numbers of ions and ion pairs decreased with increasing concentration.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Doyel Pandey, Somnath Bhattacharyya
Summary: The study focuses on analyzing electroosmotic flow in nanotubes with consideration of ion size and dielectric decrement effects. The finite ion size impact is significant when the Debye length is comparable to the nanotube radius, while dielectric decrement has a strong influence at higher surface charge density or bulk ionic concentration levels. This research provides a comprehensive analysis of EOF in cylindrical nanotubes beyond dilute solution and low charge density boundaries.
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
(2021)
Article
Chemistry, Physical
Nicolas Lesniewska, Audrey Beaussart, Jerome F. L. Duval
Summary: The electrostatics of soft (ion-permeable) (bio)particles in aqueous electrolytes has often been studied using mean-field Poisson-Boltzmann theory and integration of charge contributions from electrolyte ions and soft material. However, the effects of electrolyte ion size, structural charges carried by the particle, dielectric decrement, and ion-ion correlations on soft interface electrostatics have been overlooked. This study modifies the Poisson-Boltzmann theory for core/shell (bio)interfaces to include these molecular effects. The findings show how each molecular effect affects the interfacial potential distribution depending on the size and valence of ions, size of particle charges, ionic correlations, and shell-to-Debye layer thickness ratio.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2023)
Article
Chemistry, Inorganic & Nuclear
I. Yu. Shilov, A. K. Lyashchenko
Summary: The study applied the Extended Debye-Huckel theory to calculate the activity coefficients of alkali-metal bromides in aqueous solutions at 298K based on experimentally determined static permittivity values. The calculations without optimized model parameters successfully captured the nonmonotonic concentration-dependent trend and the cation radius-dependent trend of the activity coefficients, which were attributed to the weakening of hydration and the strengthening of ion association as the cation radius increased in the salt series.
RUSSIAN JOURNAL OF INORGANIC CHEMISTRY
(2023)
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
Chemistry, Physical
Z. Mitrinova, H. Alexandrov, N. Denkov, S. Tcholakova
Summary: The charge, size, and concentration of counter-ions have significant effects on the rheological properties of SLES+CAPB surfactant solutions. The addition of different counter-ions leads to changes in solution viscosity.
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
(2022)
Article
Engineering, Chemical
Yu-Jeng Lin, Cheng-Ju Hsieh, Chau-Chyun Chen
Summary: This study introduces an association-based activity coefficient model that significantly enhances the accuracy of the eNRTL model for electrolyte solutions. The model shows great potential as a next-generation model for electrolyte solutions, accurately predicting activity coefficients and osmotic coefficients for various aqueous systems.
Review
Chemistry, Physical
Vladimir V. Shcherbakov, Yuliya M. Artemkina, Irina A. Akimova, Irina M. Artemkina
Summary: This study investigates the effect of temperature on the dielectric properties and electrical conductivity of water and polar solvents. It is found that the static dielectric constant and dipole dielectric relaxation time of water and alcohols decrease with temperature, while the limiting high frequency electrical conductivity reaches a maximum at 250-300 degrees Celsius. The presence of a maximum in the temperature dependences of these properties is attributed to the different nature of their temperature dependences.
Article
Chemistry, Physical
Joseph M. Gallet de St Aurin, Jonathan Phillips
Summary: A model study of EDLC-style capacitors with low surface area-oriented flakes of graphite electrodes compressed to form a paper-like morphology suggests that ion transport rates significantly impact capacitor energy and power density. Experimental results show that the net ion velocity during charge and discharge has a significant influence on the capacitor performance, indicating that it is not solely determined by the electrode surface area.
Article
Chemistry, Physical
Hayden Robertson, Edwin C. Johnson, Isaac J. Gresham, Stuart W. Prescott, Andrew Nelson, Erica J. Wanless, Grant B. Webber
Summary: This study investigates the thermoresponse of POEGMA brushes in the presence of different ions, revealing complex behaviors such as non-additive and competitive effects in mixtures of same-type anions. A new term, delta, is introduced to quantitatively describe the synergistic or antagonistic interactions between these anions. The specific ion effects of salting-out ions are dependent on solvent molecules, while those of salting-in ions are influenced by the interactions between anions and polymer chains.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2021)
Article
Chemistry, Physical
Li Sun
Summary: The individual ionic activity coefficients of chloride salts in aqueous solutions are predicted using the II + IW theory. Two combinations of the II + IW theory, mean spherical approximation plus Born equation, are proposed in this work. Different ion radii are used for calculations. The predicted results are presented and compared with experimental data. The study finds that the II + IW theory can reasonably predict the individual ionic activity coefficients of specific electrolytes in aqueous solutions, and adjusting ion radius can improve the modeling performance.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Biochemistry & Molecular Biology
Haochen Zhu, Bo Hu
Summary: Dielectric behavior of electrolyte aqueous solutions in a cylindrical nanopore of MCM 41 silica has been studied, revealing opposite effects of ions on the dielectric constant of free (bulk) and nanoconfined aqueous solutions.
Article
Chemistry, Physical
Sirsendu Sekhar Barman, Somnath Bhattacharyya
Summary: The study focuses on the electrophoresis of a soft particle in a hydrogel medium, considering hydrated ions as charged dielectric spheres with finite radius. By modifying the Nernst-Planck equation to account for ion steric repulsion and ion-solvent interactions, the research reveals how the spatial variation of permittivity affects ion transport and mobility in the system. The results highlight the significance of short range steric repulsion and ion-solvent interactions, especially in cases of higher bulk ionic concentration and charge density of the soft particle.
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
(2022)
Article
Chemistry, Multidisciplinary
Rasmus A. X. Persson, Johan Bergenholtz
JOURNAL OF APPLIED CRYSTALLOGRAPHY
(2016)
Article
Chemistry, Physical
Rasmus A. X. Persson, Viren Pattni, Anurag Singh, Stefan M. Kast, Matthias Heyden
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2017)
Article
Computer Science, Interdisciplinary Applications
Rasmus A. X. Persson
JOURNAL OF INFORMETRICS
(2017)
Letter
Computer Science, Interdisciplinary Applications
Rasmus A. X. Persson
JOURNAL OF INFORMETRICS
(2017)
Article
Chemistry, Physical
Rasmus A. X. Persson
JOURNAL OF CHEMICAL PHYSICS
(2012)
Article
Chemistry, Physical
Rasmus A. X. Persson, Nikolaos K. Voulgarakis, Jhih-Wei Chu
JOURNAL OF CHEMICAL PHYSICS
(2014)
Article
Physics, Fluids & Plasmas
Rasmus A. X. Persson
Article
Physics, Fluids & Plasmas
Rasmus A. X. Persson
Article
Chemistry, Multidisciplinary
G. Kristin Jonsson, Jeanette Ulama, Rasmus A. X. Persson, Malin Zackrisson Oskolkova, Michael Sztucki, Theyencheri Narayanan, Johan Bergenholtz
Article
Education, Scientific Disciplines
Rasmus A. X. Persson
Summary: This article applies the old quantum theory to study many-electron atomic species, treating electrons as bouncing along straight lines on the nucleus. The Bohr-Sommerfeld meanfield calculations presented in the article generally give results accurate to within a few percent, with the main source of error traced to the neglect of the Pauli principle.
EUROPEAN JOURNAL OF PHYSICS
(2021)
Article
Chemistry, Physical
Rasmus A. X. Persson
Summary: The spatial resolution of extensive thermodynamic functions is discussed in this study. A physical definition of the spatial resolution based on a spatial analogy of partial molar quantities is proposed and shown to be consistent with the spatial resolution of hydration energies in molecular simulations. The study also compares different computational methods and finds that the entropy function calculated using first-order grid inhomogeneous solvation theory satisfies the proposed definition, while grid cell theory likely does not. The study concludes by deriving an approximate expression for the solvent contribution to the free energy of solvation in the limit of infinite dilution based on the spatial variation of density.
MOLECULAR SIMULATION
(2022)
Article
Education, Scientific Disciplines
Rasmus A. X. Persson
Summary: The analysis on efficiency of different ice skating strides suggests that the 'angular momentum skating' technique is not superior to the traditional technique due to the opposing force component during the latter part of the stride.
EUROPEAN JOURNAL OF PHYSICS
(2022)
Article
Education, Scientific Disciplines
Rasmus A. X. Persson
Summary: This excerpt discusses the adiabatic free expansion of an ideal gas, exploring the energy difference between escaping and remaining gas and its relationship with classical thermodynamics.
EUROPEAN JOURNAL OF PHYSICS
(2022)
Article
Statistics & Probability
Rasmus A. X. Persson
Summary: In multiple-choice tests, guessing can introduce errors, but these errors can be minimized by penalizing wrong answers or rewarding partial knowledge. This study formulates optimal scoring functions to suppress guessing beyond test-taker's knowledge. It also explores the statistical properties of scores obtained through different marking schemes.
METRON-INTERNATIONAL JOURNAL OF STATISTICS
(2023)
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)