Author
Yizhak Marcus
Other affiliations: University of Leicester, Murdoch University, University of Western Australia
Bio: Yizhak Marcus is an academic researcher from Hebrew University of Jerusalem. The author has contributed to research in topics: Solvation & Aqueous solution. The author has an hindex of 49, co-authored 228 publications receiving 12792 citations. Previous affiliations of Yizhak Marcus include University of Leicester & Murdoch University.
Topics: Solvation, Aqueous solution, Solubility, Ion, Gibbs free energy
Papers published on a yearly basis
Papers
More filters
TL;DR: In this paper, the standard molar Gibbs free energies of hydration, ΔhydG°, of 109 (mainly inorganic) ions ranging in their charges from −3 to +4 have been compiled and interpreted in terms of a model used previously for other thermodynamic quantities.
Abstract: The standard molar Gibbs free energies of hydration, ΔhydG°, of 109 (mainly inorganic) ions ranging in their charges from –3 to +4 have been compiled and interpreted in terms of a model used previously for other thermodynamic quantities of hydration. The main contributions to ΔhydG° are the electrostatic effects, resulting in solvent immobilization, electrostriction, and dielectric saturation in a hydration shell of specified thickness, and further such effects on the water that surrounds this shell. Other effects contribute to ΔhydG° to a minor extent only.
1,574 citations
TL;DR: Results from Diffraction Experiments 1351 and results from Spectroscopic Measurements 1354 4.3.1.
Abstract: 4. Structure of Ionic Hydration Shells 1351 4.1. Results from Diffraction Experiments 1351 4.1.1. X-ray Diffraction 1351 4.1.2. Neutron Diffraction 1351 4.2. Results from Computer Simulations 1352 4.3. Results from Spectroscopic Measurements 1354 4.3.1. Vibrational Spectroscopic Measurements 1354 4.3.2. EXAFS Spectroscopy 1354 4.3.3. NMR Relaxation Studies 1355 4.3.4. Dielectric Relaxation Studies 1355 4.4. Summary of the Structure of Ionic Hydration Shells 1355
1,445 citations
TL;DR: In this paper, the aqueous ionic radii of 35 ions were calculated from published data of the average distances between the ions and the nearest water molecules, obtained by diffraction and computer simulation methods.
Abstract: The aqueous ionic radii of 35 ions have been calculated from published data of the average distances between the ions and the nearest water molecules, obtained by diffraction and computer simulation methods.
1,306 citations
TL;DR: In this article, a simple model was proposed for the thermodynamics of hydration of ions with charges varying from ± 1 to ± 4, depending only on z and their radii r, when taken as spheres.
699 citations
600 citations
Cited by
More filters
TL;DR: The hydrogen bond is the most important of all directional intermolecular interactions, operative in determining molecular conformation, molecular aggregation, and the function of a vast number of chemical systems ranging from inorganic to biological.
Abstract: The hydrogen bond is the most important of all directional intermolecular interactions. It is operative in determining molecular conformation, molecular aggregation, and the function of a vast number of chemical systems ranging from inorganic to biological. Research into hydrogen bonds experienced a stagnant period in the 1980s, but re-opened around 1990, and has been in rapid development since then. In terms of modern concepts, the hydrogen bond is understood as a very broad phenomenon, and it is accepted that there are open borders to other effects. There are dozens of different types of X-H.A hydrogen bonds that occur commonly in the condensed phases, and in addition there are innumerable less common ones. Dissociation energies span more than two orders of magnitude (about 0.2-40 kcal mol(-1)). Within this range, the nature of the interaction is not constant, but its electrostatic, covalent, and dispersion contributions vary in their relative weights. The hydrogen bond has broad transition regions that merge continuously with the covalent bond, the van der Waals interaction, the ionic interaction, and also the cation-pi interaction. All hydrogen bonds can be considered as incipient proton transfer reactions, and for strong hydrogen bonds, this reaction can be in a very advanced state. In this review, a coherent survey is given on all these matters.
5,153 citations
TL;DR: These efforts to build better models of the monovalent ions within the pairwise Coulombic and 6-12 Lennard-Jones framework are described, where the models are tuned to balance crystal and solution properties in Ewald simulations with specific choices of well-known water models.
Abstract: Alkali (Li+, Na+, K+, Rb+, and Cs+) and halide (F−, Cl−, Br−, and I−) ions play an important role in many biological phenomena, roles that range from stabilization of biomolecular structure, to influence on biomolecular dynamics, to key physiological influence on homeostasis and signaling. To properly model ionic interaction and stability in atomistic simulations of biomolecular structure, dynamics, folding, catalysis, and function, an accurate model or representation of the monovalent ions is critically necessary. A good model needs to simultaneously reproduce many properties of ions, including their structure, dynamics, solvation, and moreover both the interactions of these ions with each other in the crystal and in solution and the interactions of ions with other molecules. At present, the best force fields for biomolecules employ a simple additive, nonpolarizable, and pairwise potential for atomic interaction. In this work, we describe our efforts to build better models of the monovalent ions within t...
2,550 citations
TL;DR: A highly concentrated aqueous electrolyte whose window was expanded to ~3.0 volts with the formation of an electrode-electrolyte interphase, which could potentially be replaced with a safer aQueous alternative to lithium-ion batteries.
Abstract: Lithium-ion batteries raise safety, environmental, and cost concerns, which mostly arise from their nonaqueous electrolytes. The use of aqueous alternatives is limited by their narrow electrochemical stability window (1.23 volts), which sets an intrinsic limit on the practical voltage and energy output. We report a highly concentrated aqueous electrolyte whose window was expanded to ~3.0 volts with the formation of an electrode-electrolyte interphase. A full lithium-ion battery of 2.3 volts using such an aqueous electrolyte was demonstrated to cycle up to 1000 times, with nearly 100% coulombic efficiency at both low (0.15 C) and high (4.5 C) discharge and charge rates.
2,229 citations
2,105 citations
TL;DR: In this paper, a strategy used to design high capacity (>200 mAh g−1), Li2MnO3-stabilized LiMO2 (M = Mn, Ni, Co) electrodes for lithium-ion batteries is discussed.
Abstract: A strategy used to design high capacity (>200 mAh g−1), Li2MnO3-stabilized LiMO2 (M = Mn, Ni, Co) electrodes for lithium-ion batteries is discussed. The advantages of the Li2MnO3 component and its influence on the structural stability and electrochemical properties of these layered xLi2MnO3·(1 −
x)LiMO2 electrodes are highlighted. Structural, chemical, electrochemical and thermal properties of xLi2MnO3·(1 −
x)LiMO2 electrodes are considered in the context of other commercially exploited electrode systems, such as LiCoO2, LiNi0.8Co0.15Al0.05O2, Li1+xMn2−xO4 and LiFePO4.
1,813 citations