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Journal articles on the topic 'Solvation number'

Author: Grafiati

Published: 5 June 2025

Last updated: 1 August 2025

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1

Shi, Feifei. "(Invited) Thermodynamics of Solvation Process in Liquid Electrolytes." ECS Meeting Abstracts MA2025-01, no. 2 (2025): 121. https://doi.org/10.1149/ma2025-012121mtgabs.

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Corelating solvation structure and thermodynamic properties with transport properties serve as the foundation for electrolyte design. While various physicochemical properties, such as relative solvating power, solvation energy and spectroscopies have been used to study Li+ solvation, fundamental investigations in thermodynamic properties of solvation equilibrium across broad temperature ranges are still lacking. In this work, we combined temperature-resolved Infrared and Raman spectroscopies to systematically pinpoint the dynamic evolution of Li+-solvent and Li+-anion local coordination in typ

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2

Lucht, Brett L., and David B. Collum. "Ethereal Solvation of Lithium Hexamethyldisilazide: Unexpected Relationships of Solvation Number, Solvation Energy, and Aggregation State." Journal of the American Chemical Society 117, no. 39 (1995): 9863–74. http://dx.doi.org/10.1021/ja00144a012.

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3

Marcus, Y. "The solvation number of ions obtained from their entropies of solvation." Journal of Solution Chemistry 15, no. 4 (1986): 291–306. http://dx.doi.org/10.1007/bf00648884.

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4

Deng, Zhongyi, and Donald E. Irish. "A Raman spectral study of solvation and ion association in the systems LiAsF6/CH3CO2CH3 and LiAsF6/HCO2CH3." Canadian Journal of Chemistry 69, no. 11 (1991): 1766–73. http://dx.doi.org/10.1139/v91-259.

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The structure of the solvated lithium cation in methyl acetate (MA) solutions has been investigated using Raman spectroscopy. Two bands at 844 and 864 cm−1 have been assigned to two different types of MA: the former is from the bulk solvent and the latter arises from MA molecules solvating the lithium cation. From measurement of changes in intensity of these bands with increasing salt concentration a solvation number of four for Li+ in MA has been inferred. Changes in the Raman bands at ca. 1740 cm−1 suggest that solvation occurs through the carbonyl group. Evidence for contact ion pairing bet

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5

Youmin, Zhang, and Zhao Xinsheng. "STUDY OF SOLVATION OF MONATOMIC IONS Ⅰ. PARTIAL MOLAL VOLUME AND SOLVATION NUMBER." Acta Physico-Chimica Sinica 1, no. 04 (1985): 308–17. http://dx.doi.org/10.3866/pku.whxb19850403.

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6

SATO, H., A. MATSUZAKI, S. NISHIO, Y. HORIKI, and O. ITO. "REACTIONS OF MONOVALENT METAL IONS (M+) WITH MIXED MOLECULAR CLUSTERS (NH3)m(H2O)n AS STUDIED BY LASER-ABLATION MOLECULAR BEAM (LAMB) METHOD: PREFERRED OR NONSPECIFIC COORDINATION." Surface Review and Letters 03, no. 01 (1996): 671–74. http://dx.doi.org/10.1142/s0218625x96001200.

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Three distinct types of competitive solvation around monopositive metal ions in the gas phase have been revealed by the laser-ablation molecular beam method using binary clusters in the molecular beam: (i) preferred solvation of one of the two components, (ii) essentially nonselective solvation, and (iii) magic-number-like behavior of one component in the presence of the other component in the outer solvation sphere.

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7

Louis, C., and J. Bessière. "Propriétés de solvation des solutions concentrées en acide phosphorique." Canadian Journal of Chemistry 64, no. 3 (1986): 608–14. http://dx.doi.org/10.1139/v86-098.

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Solvation properties of ions inH2O–H3PO4 media (1–14 M) are characterized with their solvation transfer activity coefficients f. These are calculated from normal potential or solubility values, and indicate an increasing solvation for anions and decreasing solvation for cations in concentrated acid solutions. For each species, the range depends on its number of charges, on the existence of oxygen atoms in its structure, and on its basic properties. The consequences of variation of solvation on oxidation–reduction reactions and solubility properties are studied.

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8

Wahab, Abdul, and Sekh Mahiuddin. "Isentropic compressibility and viscosity of aqueous and methanolic lithium chloride solutions." Canadian Journal of Chemistry 80, no. 2 (2002): 175–82. http://dx.doi.org/10.1139/v02-007.

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Densities, speeds of sound, and viscosities of aqueous and methanolic lithium chloride solutions were measured as functions of concentration, m (mol kg1) (0.3911 [Formula: see text] m [Formula: see text] 19.47) and temperature (273.15 [Formula: see text] T [Formula: see text] 323.15 K). Measured values of the density, speeds of sound, and viscosity agree well with previously reported data. The isentropic compressibility isotherms for the aqueous solutions converge at a particular concentration, in the temperature range of the study, providing crucial information regarding the solvation behavi

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9

Anema, Skelte G., та Lawrence K. Creamer. "Effect of the A and B variants of both αs1- and κ-casein on bovine casein micelle solvation and κ-casein content". Journal of Dairy Research 60, № 4 (1993): 505–16. http://dx.doi.org/10.1017/s0022029900027862.

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SummaryCasein micelle solvation, a micelle characteristic that is sensitive to many factors, has been measured by a centrifugation technique at 30 °C for a series of uncooled fresh skim milks at pH 6·3, 6·6, 6·9 and 7·1. The relative αs-(αs1- plus αs2-), β– and κ-casein contents of all centrifuge pellets and supernatants were determined by a standardized electrophoretic method. The calcium and phosphate contents of a number of the pellets and milk samples were also determined. Solvation of micelles from milks with various genetic variants of β-lactoglobulin (A and B), αs1-casein (A and B) and

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10

Koshkin, V. M., V. D. Evtushenko, and O. A. Muraeva. "Relative viscosity and the solvation number in solutions." Theoretical and Experimental Chemistry 21, no. 5 (1986): 600–603. http://dx.doi.org/10.1007/bf00944103.

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11

Pola, Martina, Michal A. Kochman, Alessandra Picchiotti, Valentyn I. Prokhorenko, R. J. Dwayne Miller, and Michael Thorwart. "Linear photoabsorption spectra and vertical excitation energies of microsolvated DNA nucleobases in aqueous solution." Journal of Theoretical and Computational Chemistry 16, no. 04 (2017): 1750028. http://dx.doi.org/10.1142/s0219633617500286.

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Employing density functional theory (DFT) and time-dependent density functional theory (TDDFT) calculations in combination with the semiclassical nuclear ensemble method, we have simulated the photoabsorption spectra of the four canonical DNA nucleobases in aqueous solution. In order to model the effects of solvation, for each nucleobase, a number of solvating water molecules were explicitly included in the simulations, and additionally, the bulk solvent was represented by a continuous polarizable medium. We find that the effect of the solvation shell in general is significant, and its inclusi

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12

Tachikawa, Hiroto, Anders Lund, and Masaaki Ogasawara. "A model calculation on structures and excitation energies of the hydrated electron." Canadian Journal of Chemistry 71, no. 1 (1993): 118–24. http://dx.doi.org/10.1139/v93-017.

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Model calculations were made on the hydrated electron by using the ab initio MO method combined with the MR-SD-Cl method and the coupled cluster theory. The models used in the calculations were water clusters denoted by [e−(H2O)n(H2O)m], where n = 2,3,4, and 6 for the first solvation shell and m = 0–28 for the second and third solvation shells. In these model calculations, the interactions between the excess electron and the water molecules in the first solvation shell are explicitly calculated by ab initio MO methods and the water molecules in the second and third solvation shells were repres

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13

Roy, Dipankar, and Andriy Kovalenko. "Benchmarking Free Energy Calculations in Liquid Aliphatic Ketone Solvents Using the 3D-RISM-KH Molecular Solvation Theory." J 4, no. 4 (2021): 604–13. http://dx.doi.org/10.3390/j4040044.

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The three-dimensional reference interaction site model of the molecular solvation theory with the Kovalenko–Hirata closure is used to calculate the free energy of solvation of organic solutes in liquid aliphatic ketones. The ketone solvent sites were modeled using a modified united-atom force field. The successful application of these solvation models in calculating ketone–water partition coefficients of a large number of solutes supports the validation and benchmarking reported here.

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14

Roy, Dipankar, and Andriy Kovalenko. "Benchmarking Free Energy Calculations in Liquid Aliphatic Ketone Solvents Using the 3D-RISM-KH Molecular Solvation Theory." J 4, no. 4 (2021): 604–13. http://dx.doi.org/10.3390/j4040044.

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The three-dimensional reference interaction site model of the molecular solvation theory with the Kovalenko–Hirata closure is used to calculate the free energy of solvation of organic solutes in liquid aliphatic ketones. The ketone solvent sites were modeled using a modified united-atom force field. The successful application of these solvation models in calculating ketone–water partition coefficients of a large number of solutes supports the validation and benchmarking reported here.

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15

Ishiguro, Shin-ichi, Yasuhiro Umebayashi, Kenta Fujii, and Ryo Kanzaki. "Solvent conformation and ion solvation: From molecular to ionic liquids." Pure and Applied Chemistry 78, no. 8 (2006): 1595–609. http://dx.doi.org/10.1351/pac200678081595.

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Metal ions are solvated in solution, and, in a sterically congested organic solvent, those solvent molecules that are simultaneously bound to the metal ion will be subject to consequential steric interactions through space. The molecular structure of a solvent, particularly that of any functional groups in the vicinity of the coordinating atom to the metal ion, plays a key role in the solvation steric effect. Weak solvation steric effects lead to a distorted octahedral structure for six-coordinate transition-metal(II) ions, whereas strong steric effects lead to a decreased solvation number. In

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16

Marques, Jorge M. C., and Frederico V. Prudente. "Structure and Thermodynamics of LiArn Clusters beyond the Second Solvation Shell+." Symmetry 16, no. 2 (2024): 229. http://dx.doi.org/10.3390/sym16020229.

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Small Li+Arn clusters are employed in this work as model systems to study microsolvation. Although first and second solvation shells are expected to be the most relevant ones for this type of atomic solvents, it is also interesting to explore larger clusters in order to identify the influence of external atoms on structural and thermodynamic properties. In this work, we perform a global geometry optimization for Li+Arn clusters (with n=41−100) and parallel tempering Monte Carlo (PTMC) simulations for some selected sizes. The results show that global minimum structures of large clusters always

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17

Belqat, B., and S. Belcadi. "Electrochemical behaviours of Eu(III)/E(II) and Ce(IV)/Ce(III) in H3PO4-H2O media : solvation and complexation reactions." MATEC Web of Conferences 149 (2018): 01092. http://dx.doi.org/10.1051/matecconf/201814901092.

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Many kinds of rare earth elements (REE) such as europium and cerium have been make them essential elements in many high-tech components. The electrochemical studies can be presented as an interesting indication for europium and cerium extraction from phosphoric solutions, including solvation and complexation reactions. The normal redox potentials of Eu3+/Eu2+ and Ce4+/Ce3+ systems have been determined in H3PO4-H2O media with various phosphoric acid concentration. The solvation of these elements in phosphoric media is characterized by their transfer activity coefficients "f" calculated from the

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18

Inada, Y., Y. Tsutsui, H. Wasada, and S. Funahashi. "Solvation Structure of Solvated Cu(I) Ions in Non-Aqueous Solvents as Studied by EXAFS and ab initio Molecular Orbital Methods." Zeitschrift für Naturforschung B 54, no. 2 (1999): 193–99. http://dx.doi.org/10.1515/znb-1999-0207.

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The structure parameters around the Cu(I) ion in pyridine (PY), 4-methylpyridine (4MPY), 2-methylpyridine (2MPY), 2,6-dimethylpyridine (26DMPY), and acetonitrile (AN) were determined by the extended X-ray absorption fine structure (EXAFS) method. The solvation structures of the Cu(I) ion in PY, 4MPY, and AN are 4-coordinate tetrahedral with Cu-N bond lengths of 205, 205, and 200 pm, respectively. In the case of 2MPY and 26DMPY, the Cu(I) ion has a 3-coordinate triangular structure with a Cu-N bond length of 201 pm. Such a decrease in the coordination number was interpreted in terms of the bulk

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19

Leverick, Graham, and Yang Shao-Horn. "Advancements in Fundamental Understanding of Li⁺ Solvation and Transport in Liquid Electrolytes." ECS Meeting Abstracts MA2023-01, no. 1 (2023): 440. http://dx.doi.org/10.1149/ma2023-011440mtgabs.

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In this talk, we summarize a number of recent works where we provide new insights into the solvation and transport of Li+ ions in liquids electrolytes. Through the study of ionic Seebeck coefficients, we show how the temperature-dependence of Li+ solvation differs in high and low dielectric constant solvents. We show that in the high dielectric constant DMSO, ionic Seebeck coefficients are dominated by changes in the configurational entropy of the bulk electrolyte, where as in low dielectric constant DME, changes are dominated by the temperature- and composition-dependent electrolyte permittiv

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20

Gonçalves, P. F. B., and H. Stassen. "Calculation of the free energy of solvation from molecular dynamics simulations." Pure and Applied Chemistry 76, no. 1 (2004): 231–40. http://dx.doi.org/10.1351/pac200476010231.

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Molecular dynamics simulation has been employed in the computation of the free energy of solvation for a large number of solute molecules with different chemical functionalities in the solvents water, acetonitril, dimethyl sulfoxide, tetrahydrofuran, and carbon disulfide. The free solvation energy has been separated into three contributions: the work necessary to create a cavity around the solute in the solvent, the electrostatic contribution, and the free energy containing the short-range interactions between solute and solvent molecules. The cavitational contribution was computed from the Cl

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21

Smith, Colin M. "Counting the number of first layer solvation layer solvent molecules." Journal of Molecular Structure: THEOCHEM 184, no. 1-2 (1989): 103–14. http://dx.doi.org/10.1016/0166-1280(89)85137-1.

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22

Singin, Pavel V., Mikhail K. Islyaikin, Irina P. Trifonova, Vladimir A. Burmistrov, and Oscar I. Koifman. "Simulation of porphyrin-ethanol solvate shell by DFT method." Journal of Porphyrins and Phthalocyanines 19, no. 11 (2015): 1212–18. http://dx.doi.org/10.1142/s1088424615501072.

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Theoretical studies on porphyrin-ethanol solvates containing from 1 to 8 ethanol molecules have been carried out by density functional theory (DFT) calculations using hybrid (B3LYP) and meta-GGA (M06-L) functionals. It was established that porphirin molecule can be considered as two centered protones acceptor. Specific solvation is at the base of porphyrin-(EtOH)n interactions and results in a distortion of macrocycle planar structure. The nucleophilic solvation energy of the porphirin pyrrole demonstrates dependence on the number of molecules in the ethanol solvate, being the highest for the

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23

Kazmierczak, Lukasz, Joanna Szala-Rearick, and Dorota Swiatla-Wojcik. "3D Characterization of the Molecular Neighborhood of •OH Radical in High Temperature Water by MD Simulation and Voronoi Polyhedra." International Journal of Molecular Sciences 24, no. 4 (2023): 3294. http://dx.doi.org/10.3390/ijms24043294.

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Understanding the properties of the •OH radical in aqueous environments is essential for biochemistry, atmospheric chemistry, and the development of green chemistry technologies. In particular, the technological applications involve knowledge of microsolvation of the •OH radical in high temperature water. In this study, the classical molecular dynamics (MD) simulation and the technique based on the construction of Voronoi polyhedra were used to provide 3D characteristics of the molecular vicinity of the aqueous hydroxyl radical (•OHaq). The statistical distribution functions of metric and topo

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24

Calvo, F., and E. Yurtsever. "Solvation of coronene oligomers by para-H2 molecules: the effects of size and shape." Physical Chemistry Chemical Physics 22, no. 22 (2020): 12465–75. http://dx.doi.org/10.1039/d0cp01357a.

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25

Yamaguchi, Toshio, Nami Fukuyama, Koji Yoshida, Yoshinori Katayama, Shinichi Machida, and Takanori Hattori. "An X-ray and Neutron Scattering Study of Aqueous MgCl2 Solution in the Gigapascal Pressure Range." Liquids 3, no. 3 (2023): 288–302. http://dx.doi.org/10.3390/liquids3030019.

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The structure of electrolyte solutions under pressure at a molecular level is a crucial issue in the fundamental science of understanding the nature of ion solvation and association and application fields, such as geological processes on the Earth, pressure-induced protein denaturation, and supercritical water technology. We report the structure of an aqueous 2 m (=mol kg−1) MgCl2 solution at pressures from 0.1 MPa to 4 GPa and temperatures from 300 to 500 K revealed by X-ray- and neutron-scattering measurements. The scattering data are analyzed by empirical potential structure refinement (EPS

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26

Pranowo, Harno Dwi. "MONTE CARLO SIMULATION OF I^-, Br^-, AND Cl^- IN WATER USING AB INITIO PAIR POTENSIAL FUNCTIONS." Indonesian Journal of Chemistry 7, no. 2 (2010): 154–59. http://dx.doi.org/10.22146/ijc.21691.

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Monte Carlo simulations were performed for I-, Br- and Cl-, in water using ab initio pair potential. The systems consisting of one anion in 215 solvent molecules have been simulated at 298 K. Anion-water pair potentials have been newly developed based on ab initio calculations of split valence basis set plus polarization quality. The structure of the solvated ion is discussed in terms of radial distribution functions, coordination number and pair potential distribution. Structural properties were investigated by means of radial distribution functions and their running integration numbers, lead

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27

Yoshimori, Akira. "Nonlinear effects of number density of solvent molecules on solvation dynamics." Journal of Chemical Physics 105, no. 14 (1996): 5971–78. http://dx.doi.org/10.1063/1.472454.

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28

Saji, Tetsuo, Katsunori Aoki, Kosaku Suga, Masamichi Fujihira, and Shigeru Aoyagui. "Determination of the Solvation Number of Sodium Anion in Hexamethylphosphoric Triamide." Bulletin of the Chemical Society of Japan 59, no. 8 (1986): 2623–24. http://dx.doi.org/10.1246/bcsj.59.2623.

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29

Hannongbua, S. V., T. Ishida, E. Spohr, and K. Heinzinger. "Molecular Dynamics Study of a Lithium Ion in Ammonia." Zeitschrift für Naturforschung A 43, no. 6 (1988): 572–82. http://dx.doi.org/10.1515/zna-1988-0608.

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Abstract A Molecular Dynamics simulation of a solution of one Li+ in 215 NH3 molecules has been performed at an average temperature of 235 K. A newly developed flexible model for NH3 is employed and the Li +−NH3 interactions are derived from ab initio calculations. The structure of the solution is described by radial distribution functions and the orientation of the molecules. A solvation number of six is found for Li+ and a strong preference of the solvation shell molecules exists for an orientation where the Li + −N vector and the dipole moment direction of NH3 are parallel. The self-diffusi

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30

Pathak, Yashaswi, Siddhartha Laghuvarapu, Sarvesh Mehta, and U. Deva Priyakumar. "Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-Like Molecules." Proceedings of the AAAI Conference on Artificial Intelligence 34, no. 01 (2020): 873–80. http://dx.doi.org/10.1609/aaai.v34i01.5433.

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Solubility of drug molecules is related to pharmacokinetic properties such as absorption and distribution, which affects the amount of drug that is available in the body for its action. Computational or experimental evaluation of solvation free energies of drug-like molecules/solute that quantify solubilities is an arduous task and hence development of reliable computationally tractable models is sought after in drug discovery tasks in pharmaceutical industry. Here, we report a novel method based on graph neural network to predict solvation free energies. Previous studies considered only the s

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31

Silva, Diego J. Raposo da, Jéssica I. R. de Souza, and Ricardo L. Longo. "Concentration Scales and Solvation Thermodynamics: Some Theoretical and Experimental Observations Regarding Spontaneity and the Partition Ratio." Entropy 26, no. 9 (2024): 772. http://dx.doi.org/10.3390/e26090772.

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The solvation thermodynamics (ST) formalism proposed by A. Ben-Naim is a mathematically rigorous and physically grounded theory for describing properties related to solvation. It considers the solvation process as the transfer of a molecule (“solute”) from a fixed position in the ideal gas phase to a fixed position within the solution. Thus, it removes any contribution to the solvation process that is not related to the interactions between this molecule and its environment in the solution. Because ST is based on statistical thermodynamics, the natural variable is number density, which leads t

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32

Yanase, Satoshi, and Takao Oi. "Ab initio Molecular Orbital Calculations of Reduced Partition Function Ratios of Hydrated Lithium Ions in Ion Exchange Systems." Zeitschrift für Naturforschung A 56, no. 3-4 (2001): 297–306. http://dx.doi.org/10.1515/zna-2001-0312.

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Abstract Molecular orbital (MO) calculations at the HF/6-31G(d) level were carried out for the aquolithium ions, Li+(H2O)n (n = 3, 4, 5, 6, 8, 10 and 12) and the aquolithium ions interacting with the methyl sulfonate ion (MeS-), Li+MeS-(H2O)n (n = 0, 3,4, 5, 6, 7, 8 and 10) which were, respectively, intended to be substitutes for lithium species in the solution and resin phases of ion exchange systems for lithium isotope separation. For each of the species considered, at least one optimized structure with no negative frequency was obtained, and the 7Li-to-6Li isotopic reduced partition functi

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33

Rohman, Nashiour, Narendra Nath Dass, and Sekh Mahiuddin. "Speeds of Sound and Viscosities of Potassium Thiocyanate in Water, Methanol, and Propylene Carbonate." Australian Journal of Chemistry 53, no. 6 (2000): 463. http://dx.doi.org/10.1071/ch99137.

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Measured speeds of sound, structural relaxation times, and the viscosities of aqueous, methanolic, and propylene carbonate solutions of potassium thiocyanate are reported as functions of concentration (0.0049 ≤ m/mol kg–1 ≤ 22.924) and temperature (273.15 ≤ T/K ≤ 343.15). The primary solvation number of the SCN– ion has been estimated to be 11.6 in a water medium. The total solvation numbers corresponding to the concentration at which the isentropic compressibility isotherms converge for potassium thiocyanate in methanol and propylene carbonate media were estimated to be 5.2 and 1.9, respectiv

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Kusumawardani, Cahyorini, Sukisman Purtadi, Crys Fajar Partana, Harno Dwi Pranowo, and Mudasir Mudasir. "THE PREFERENTIAL STRUCTURE OF Co²⁺ SOLVATION IN AQUEOUS AMMONIA SOLUTION DETERMINING BY MONTE CARLO SIMULATION." Indonesian Journal of Chemistry 7, no. 1 (2010): 38–42. http://dx.doi.org/10.22146/ijc.21710.

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A Monte Carlo simulation was performed for Co2+ in 18.6 % aqueous ammonia solution at a temperature of 293.16 K, using ab initio pair potentials and three-body potentials for Co-H2O-H2O, Co-NH3-NH3 and Co-H2O-NH3 interactions. The first solvation shell consists average of 2.9 water and 3.2 ammonia molecules, and the second shell of 10.4 water and 11.2 ammonia molecules. The structure of the solvated ion is discussed in terms of radial distribution functions, angular distributions and coordination number. Keywords: Molecular simulation, Monte Carlo simulation, solvation, ab initio

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35

Borges dos Santos, Rui M., Benedito J. Costa Cabral, and José A. Martinho Simões. "Bond-dissociation enthalpies in the gas phase and in organic solvents: Making ends meet." Pure and Applied Chemistry 79, no. 8 (2007): 1369–82. http://dx.doi.org/10.1351/pac200779081369.

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Solvent effects are responsible for the difference between gas- and solution-phase bond-dissociation enthalpies (BDEs), and are thus crucial for understanding reactivity in solution. While solvation effects can be negligible (e.g., in reactions involving carbon-centered radicals), they may be rather significant (e.g., when oxygen-centered radicals are formed). This paper reviews a number of models which have been proposed to deal with the difference between the solvation energetics of a radical and its parent molecule. It is concluded that the radical-solvent interaction may be larger than pre

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36

Steiner, Miguel, Tanja Holzknecht, Michael Schauperl, and Maren Podewitz. "Quantum Chemical Microsolvation by Automated Water Placement." Molecules 26, no. 6 (2021): 1793. http://dx.doi.org/10.3390/molecules26061793.

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We developed a quantitative approach to quantum chemical microsolvation. Key in our methodology is the automatic placement of individual solvent molecules based on the free energy solvation thermodynamics derived from molecular dynamics (MD) simulations and grid inhomogeneous solvation theory (GIST). This protocol enabled us to rigorously define the number, position, and orientation of individual solvent molecules and to determine their interaction with the solute based on physical quantities. The generated solute–solvent clusters served as an input for subsequent quantum chemical investigatio

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37

Roy, Santanu, Marcel D. Baer, Christopher J. Mundy, and Gregory K. Schenter. "Reaction Rate Theory in Coordination Number Space: An Application to Ion Solvation." Journal of Physical Chemistry C 120, no. 14 (2016): 7597–605. http://dx.doi.org/10.1021/acs.jpcc.6b00443.

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38

Khristenko, Inna, and Volodymyr Ivanov. "Nile Red solvatochromy. TD-DFT calculations and experimental data." Kharkov University Bulletin Chemical Series, no. 39 (October 5, 2022): 30–37. http://dx.doi.org/10.26565/2220-637x-2022-39-03.

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The problem of theoretical (quantum chemical) description of electronic absorption spectra and, in particular, solvatochromism, for a well-known Nile Red dye has been investigated. In particular, we consider the use of the time-dependent density functional theory TD-DFT. A number of popular functionals have been investigated, including B3LYP, CAM-B3LYP, M06-L, M06-2X, PBE, BMK, and wB97XD. The standard AO basis set with polarization and diffusion functions 6-31+G(d,p) was used. To describe the effects of the media, three common models based on the polarization-continuum approach were considere

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39

Tan, Wei, Kento Kimura, and Yoichi Tominaga. "Li-Ion Mobility and Solvation Structures in Concentrated Poly(ethylene carbonate) Electrolytes: A Molecular Dynamics Simulation Study." Batteries 11, no. 2 (2025): 52. https://doi.org/10.3390/batteries11020052.

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With the rapid global increase in the use of digital devices and electric vehicles, solid polymer electrolytes (SPEs) have emerged as promising candidates for all-solid-state batteries. They are expected to resolve safety concerns and overcome the limitations of energy density and charging speed associated with traditional Li-ion batteries with liquid electrolytes. However, a limited understanding of ionic conduction mechanisms remains a significant barrier to their further development and practical application. In this study, we employed molecular dynamics simulations using the COMPASS II for

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Biddinger, Elizabeth J., Michael Keating, Elijah Bernard, Sharon Lall-Ramnarine, and Robert J. Messinger. "Ionic Liquid - Glyme Mixtures to Modify Solvation Chemistry, Electrochemical and Physiochemical Properties in Lithium Containing Electrolytes." ECS Meeting Abstracts MA2023-02, no. 56 (2023): 2728. http://dx.doi.org/10.1149/ma2023-02562728mtgabs.

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Pyrrolidinium-based ionic liquids are an intriguing material for lithium-based battery electrolytes due to their inherit non-flammability and large electrochemical windows. Poor lithium-ion transport in ionic liquid-based electrolytes hinder the effectiveness of these electrolytes. Solvate ionic liquids were introduced as a subclass of ionic liquids consisting of high concentrations of lithium salts and glymes. For example, the solvate ionic liquid Li(G4)TFSI is an equimolar ratio of lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) and tetraethylene glycol dimethyl ether (G4). In this work,

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Cunningham, Ethan M., Thomas Taxer, Jakob Heller, Milan Ončák, Christian van der Linde, and Martin K. Beyer. "Asymmetric Solvation of the Zinc Dimer Cation Revealed by Infrared Multiple Photon Dissociation Spectroscopy of Zn2+(H2O)n (n = 1–20)." International Journal of Molecular Sciences 22, no. 11 (2021): 6026. http://dx.doi.org/10.3390/ijms22116026.

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Investigating metal-ion solvation—in particular, the fundamental binding interactions—enhances the understanding of many processes, including hydrogen production via catalysis at metal centers and metal corrosion. Infrared spectra of the hydrated zinc dimer (Zn2+(H2O)n; n = 1–20) were measured in the O–H stretching region, using infrared multiple photon dissociation (IRMPD) spectroscopy. These spectra were then compared with those calculated by using density functional theory. For all cluster sizes, calculated structures adopting asymmetric solvation to one Zn atom in the dimer were found to l

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Wang, Zhen, Feixiang Gao, Pengju Ji, and Jin-Pei Cheng. "Unexpected solvation-stabilisation of ions in a protic ionic liquid: insights disclosed by a bond energetic study." Chemical Science 9, no. 14 (2018): 3538–43. http://dx.doi.org/10.1039/c7sc05227h.

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Accurate acidity studies of different families of substrates in a pure protic ionic liquid (PIL) show that solute ions in the PIL are free from specific ion associations and the solvation behaviour of PILs is closely related to the number of dissociable protons.

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Shimizu, Masahiro, Hiroyuki Usui, and Hiroki Sakaguchi. "Functional ionic liquids for enhancement of Li-ion transfer: the effect of cation structure on the charge–discharge performance of the Li4Ti5O12 electrode." Physical Chemistry Chemical Physics 18, no. 7 (2016): 5139–47. http://dx.doi.org/10.1039/c5cp05008a.

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Raman analysis revealed the following: the PP1MEM cation weakens the interaction between Li ion and TFSA anions, and thereby diminishes the solvation number of TFSA anions (N<sub>TFSA</sub> 1.56) compared with that of PP16-TFSA (N<sub>TFSA</sub> 2.40).

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Arindah, Tutik, Bambang Setiaji, and Harno Dwi Pranowo. "SOLVATION STRUCTURE DETERMINATION OF Ni²⁺ ION IN WATER BY MEANS OF MONTE CARLO METHOD." Indonesian Journal of Chemistry 2, no. 3 (2010): 186–84. http://dx.doi.org/10.22146/ijc.21915.

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Determination of solvation structure of Ni2+ ion in water has been achieved using Monte Carlo method using canonic assemble (NVT constant). Simulation of a Ni2+ ion in 215 H2O molecules has been done under NVT condition (298.15 K). The results showed that number of H2O molecules surround Ni2+ ion were 8 molecules in first shell and 17 molecules in second shell, interaction energy of Ni2+-H2O in first shell was -68.7 kcal/mol and in second shell was -9.8 kcal/mol, and there were two angles of O-Ni2+-O, i.e. 74o and 142o. According to those results, the solvation structure of Ni2+ ion in water w

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Avadanei, M., and D. O. Dorohoi. "Interaction Energy in Pairs of Pyridazinium Ylide−Solvent Molecules Estimated by Spectral Means within the Cell Ternary Solution Model." Ukrainian Journal of Physics 57, no. 2 (2012): 118. http://dx.doi.org/10.15407/ujpe57.2.118.

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Ternary solutions of three carbanion disubstituted pyridazinium ylides in a binary solvent containing two kinds of miscible simple liquids (active and inactive ones from the point of view of intermolecular interactions) are studied. Electronic absorption spectra are used to estimate the average statistical weights of the two solvents in the first solvation sphere of pyridazinium ylide molecules. This sphere contains a higher number of active solvent molecules than the rest of the solution. The relation established between the average statistical weights in the first solvation sphere and the mo

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K., N. MEHROTRA, and K. UPADHYAYA S. "Ultrasonic Velocity of Calcium Soap Solutions." Journal of Indian Chemical Society Vol. 65, Feb 1988 (1988): 126–27. https://doi.org/10.5281/zenodo.6076626.

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Department of Chemistry, Agra University, Agra-282 004 <em>Manuscript received 27 </em>April <em>1987, revised 1 September 1987, accepted 22 December 1987</em> THE ultrasonic measurements have been used for determining the ion-solvent interaction and solvation number<sup>1-5</sup> in aqueous media but less attention has been paid to the solvation of ions in non-aqueous media.  The present work deals with the ultrasonic measurements of the solutions of calcium soaps (caprate and laurate) in a mixture of 50% chloroform and 50% propylene glycol (v/v) and the res

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Schwetlick, Constantin, Max Schammer, Birger Horstmann, and Arnulf Latz. "(Poster Award Winner 2) Solvation Effects in Electrochemical Double Layers and Static Simulations." ECS Meeting Abstracts MA2023-02, no. 5 (2023): 852. http://dx.doi.org/10.1149/ma2023-025852mtgabs.

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Batteries play a key role in future sustainable energy networks. Modelling these electro-chemical systems accurately provides a path to improved battery chemistries [1]. In recent years, research has identified highly concentrated electrolytes as promising constituents for battery cells with high energy density [2]. These are, however, complex systems, where the bulk electrolyte concentration and external electric potential significantly influences the electrochemical double layer (EDL) structure. It is challenging to model the behaviour of highly concentrated electrolytes near a charged surfa

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Richert, Ranko. "Solvation energy of ions and dipoles in a finite number of solvent shells." Journal of Physics: Condensed Matter 8, no. 34 (1996): 6185–90. http://dx.doi.org/10.1088/0953-8984/8/34/008.

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Arpadjan, Sonja, E. Vassileva, V. Velev, and Ch Chanev. "Gas Chromatographic Determination of Solvation Number by an Investigation of the Extraction Processes." Bulletin of the Chemical Society of Japan 65, no. 8 (1992): 2289–90. http://dx.doi.org/10.1246/bcsj.65.2289.

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Paul, Lucas, Geradius Deogratias, Daniel M. Shadrack, et al. "A Molecular Investigation of the Solvent Influence on Inter- and Intra-Molecular Hydrogen Bond Interaction of Linamarin." Processes 10, no. 2 (2022): 352. http://dx.doi.org/10.3390/pr10020352.

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Linamarin has been reported to have anticancer activities; however, its extraction and isolation using different solvents yield a low amount. Therefore, understanding the physical properties, such as solvents’ solubility, membrane permeability and lipophilicity and how they are associated with different solvents, is a paramount topic for discussion, especially for its potential as a drug. Linamarin has a sugar moiety with many polar groups responsible for its physical properties. Following current trends, a molecular dynamics simulation is performed to investigate its physical properties and h

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