Bibliographies thématiques / Solvation behaviour

Littérature scientifique sur le sujet « Solvation behaviour »

Auteur : Grafiati
Publié le 18 mai 2024

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Articles de revues sur le sujet "Solvation behaviour"

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Faraji, Mohammad, et Ali Farajtabar. « Preferential solvation of quercetin in aqueous aprotic solvent mixtures ». Journal of the Serbian Chemical Society 85, no 2 (2020) : 227–36. http://dx.doi.org/10.2298/jsc190408037f.

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Solvatochromism of quercetin was studied in binary mixtures of water with dimethyl sulfoxide, N,N-dimethylformamide and N,N-dimethylacetamide at 25 ?C by UV?Vis measurements. For all mixtures, a non-linear trend was observed in spectral shifts plotted against the bulk mole fractions. Deviation from ideal behaviour indicates that the solvation shell of quercetin differs in composition from the bulk because of preferential solvation. The solvent exchange model was applied in the analysis of solvatochromic data in order to quantify the extent of preferential solvation in the case of solute?solvent and solvent?solvent intermolecular interactions. The results show that the solvation shell of quercetin is enriched in aprotic solvent and the complex that was formed by the interaction between water and an aprotic solvent, over the whole composition range. The distribution of the solvent species in the solvation cage was obtained from the calculation of the local mole fractions as a function the bulk composition. It shows that the solvent?solvent interactions have great influence on the solvation behaviour of quercetin in aqueous aprotic solvent mixtures.
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Prasad, Bhim Bali, Shirley Easo et Anil Kumar. « Nitrogen-based polyelectrolytes : synthesis and solvation behaviour ». Polymer 35, no 13 (juin 1994) : 2874–80. http://dx.doi.org/10.1016/0032-3861(94)90322-0.

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Kalayan, Jas, et Richard H. Henchman. « Convergence behaviour of solvation shells in simulated liquids ». Physical Chemistry Chemical Physics 23, no 8 (2021) : 4892–900. http://dx.doi.org/10.1039/d0cp05903j.

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Energy and structural properties of locally described solvation shells are shown to not converge to bulk values moving away from the reference point. Reasons for this behaviour and methods to alleviate it are explored.
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Rossi, B., V. Venuti, A. Mele, C. Punta, L. Melone, F. D'Amico, A. Gessini et al. « Vibrational signatures of the water behaviour upon confinement in nanoporous hydrogels ». Physical Chemistry Chemical Physics 18, no 17 (2016) : 12252–59. http://dx.doi.org/10.1039/c5cp07936e.

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Wahab, Abdul, et Sekh Mahiuddin. « Isentropic compressibility and viscosity of aqueous and methanolic lithium chloride solutions ». Canadian Journal of Chemistry 80, no 2 (1 février 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 kg–1) (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 behaviour of the ions. However, for the methanol solutions, the isentropic compressibility isotherms decrease smoothly with concentration and converge on extrapolation. Anion solvation controls the viscosity processes at low temperatures whereas cation solvation controls the same at high temperatures. Total primary solvation numbers of lithium chloride in water and methanol were estimated to be 6.0 and 1.9, respectively.Key words: lithium chloride, speeds of sound, viscosity, isentropic compressibility, solvation number.
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Cador, Olivier, Boris Le Guennic et Fabrice Pointillart. « Electro-activity and magnetic switching in lanthanide-based single-molecule magnets ». Inorganic Chemistry Frontiers 6, no 12 (2019) : 3398–417. http://dx.doi.org/10.1039/c9qi00875f.

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The present work reviews switching of single-molecule magnetic behaviour achieved through various stimuli such as temperature, light irradiation, redox processes, solvation/desolvation, and magnetic field.
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Dong, Shaonan, et Shuping Bi. « The solvation effect on the rattling behaviour of the hydrated excess proton in water ». Physical Chemistry Chemical Physics 21, no 40 (2019) : 22385–89. http://dx.doi.org/10.1039/c9cp03827b.

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Anand, Hardeep, Narender Singh, Suresh Kumar et Manju Rani. « Compressibility Studies of Solvation Behaviour of Lithium and Sodium Ions in Nitromethane + Dimethylsulfoxide Binary Mixtures at 298.15 K ». Asian Journal of Chemistry 33, no 10 (2021) : 2417–22. http://dx.doi.org/10.14233/ajchem.2021.23388.

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The isentropic compressibilities (Ks) and apparent molal isentropic compressibilities (Ks,φ) of lithium perchlorate (LiClO4), sodium perchlorate (NaClO4), sodium tetraphenylborate (NaBPh4), tetrabutylammonium tetraphenylborate (Bu4NBPh4) and tetrabutylammonium perchlorate (Bu4NClO4), have been calculated from measured ultrasonic velocity (u) and density (ρ) of these salts in the concentration range 0.001 to 0.60 mol Kg-1 in the mixed binary solutions of nitromethane (NM) and dimethyl sulfoxide (DMSO) containing 0, 20, 40, 60, 80 and 100 mol% of DMSO in NM at 298.15 K. Limiting values of apparent molal isentropic compressibilities (K°s,φ) for various salts were evaluated and split into the contributions (K°s,φ)± of the individual ions. Exceptionally large and negative (K°s,φ)± values were obtained whose variation with solvent composition shows strong solvation of both Li+ and Na+ in NM + DMSO mixtures at all compositions of the mixed binary solutions. Solvation of Li+ and Na+ increases as mol% of DMSO in NM increases. Solvation exhibited by Li+, however, is much stronger than Na+ in all compositions of the mixtures. Solvation exhibited by ClO4 – in NM + DMSO mixtures is weak which perchlorate ion shows by having some interactions with DMSO in the DMSO-rich compositions of the mixtures. The large and positive values for Bu4N+ and Ph4B– are indicative of some special type of interactions, mainly solvophobic with the solvent molecules.
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Previti, Emanuele, Claudia Foti, Ottavia Giuffrè, Franz Saija, Jiri Sponer et Giuseppe Cassone. « Ab initio molecular dynamics simulations and experimental speciation study of levofloxacin under different pH conditions ». Physical Chemistry Chemical Physics 23, no 42 (2021) : 24403–12. http://dx.doi.org/10.1039/d1cp03942c.

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By means of ab initio molecular dynamics simulations we characterize the behaviour of the water solvation shells as well as the (de)protonation mechanisms, here we present the unprecedented quantum-based simulation of levofloxacin in aqueous environments.
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Smith, Micholas Dean, Charles M. Cai, Xiaolin Cheng, Loukas Petridis et Jeremy C. Smith. « Temperature-dependent phase behaviour of tetrahydrofuran–water alters solubilization of xylan to improve co-production of furfurals from lignocellulosic biomass ». Green Chemistry 20, no 7 (2018) : 1612–20. http://dx.doi.org/10.1039/c7gc03608f.

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Thèses sur le sujet "Solvation behaviour"

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Lui, Matthew Yuk Yu. « Special solvation behaviour of salts in ionic liquid ». Thesis, Imperial College London, 2012. http://hdl.handle.net/10044/1/9250.

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In a previous study1 from the Welton Group, the reactivity resulting from mixing two different and reactive salts together was observed to be highly dependent on the type of solvent, with molecular and ionic liquids exhibiting fundamentally different reaction pathways. Ionic liquids were shown to be extremely dissociating solvents and the salts behaved as discrete reactive species. Conversely, in molecular solvents neutral ion pairs or clusters were formed. In this thesis, further evidence of the charge screening behaviour of ionic liquids will be presented. The investigation was carried out by using Kosower's charge-transfer complex, 1-ethyl-4-(methoxycarbonyl)pyridinium iodide,2 which is only spectroscopically active when its ions are in direct contact, hence allowing charge transfer to occur. The behaviour of this salt is therefore a good indicator of the number of pyridinium iodide contact ion pairs in solution and can be used as a probe for the amount of ion-pairing in both ionic and molecular liquids. In the second part of the investigation, the SN2 reaction of two reactive salts (1-butyl-1-methylpyrrolidinium bromide and dimethyl-4-nitrophenylsulfonium bis(trifluoromethanesulfonyl)imide) in ionic liquid/molecular liquid mixtures was studied. The aim was to examine whether complete charge screening behaviour could be achieved in ionic liquid/molecular liquid mixtures of different compositions. This research also provided some insights of general behaviour of salts in ionic liquid/molecular solvent mixtures.
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Reid, Joshua Elias Samuel James. « Molecular thermodynamics and solvation behaviour of protic ionic liquid systems ». Thesis, University of York, 2017. http://etheses.whiterose.ac.uk/18697/.

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Protic ionic liquids (PILs) are a class of solvents prepared from the mixing of equimolar quantities of a Brønsted acid and base resulting in both neutral and ionic species in equilibrium with one another. Their evolving application as solvents for innovative processes requires further understanding of their properties and how they originate at the molecular level. Three topics remain widely debated concerning PILs: 1) the effects of low concentrations of water as an impurity, 2) the structure–property relations in PILs and 3) the connection between PILs and their precursor components in terms of both molecular interactions and bulk properties. In this work, these three topics are studied using a variety of experimental techniques and fundamental theory for selected representative PIL systems. To clarify the effect of water at low concentrations, the statistical thermodynamic theory of solutions has been applied to quantify the interactions between species solely from thermodynamic data. Results showed both a strong composition dependence of the effect of water on the liquid structure in aprotic and protic ILs, but also that water did not significantly weaken ion–ion interactions at low concentrations. After clarifying the effects of water at low concentration on PIL behaviour, it has been shown that incorporating hydrogen bond donor functionality to the cation can increase the ionic nature of acetate PILs. This increase in ionic nature provides an excellent rationalization for the effect of cation structure on the thermodynamic and solvatochromic properties of three PILs. By studying the effect of varying composition of precursor acid and base, a deeper insight into the molecular origin of trends in bulk properties and solvation behaviour can be found. Furthermore, it has been shown that the solvation environment is highly composition dependent, offering insight into a new strategy in the application of PILs and their precursor materials as tuneable solvation media.
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Barman, Siti. « Investigation on solvation behaviour and host guest inclusion complexes of some significant molecules with diverse cyclic compounds ». Thesis, University of North Bengal, 2017. http://ir.nbu.ac.in/handle/123456789/2588.

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Keskin, Sevgul. « PHASE BEHAVIOR IN POLY ETHYLENE CO-VINYL ALCOHOL BLENDS WITH SOLVATING POLYMERS ». University of Akron / OhioLINK, 2006. http://rave.ohiolink.edu/etdc/view?acc_num=akron1153485687.

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Park, Chanbum. « Structure, dynamics and phase behavior of concentrated electrolytes for applications in energy storage devices ». Doctoral thesis, Humboldt-Universität zu Berlin, 2021. http://dx.doi.org/10.18452/22389.

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Diese Arbeit widmet sich der Untersuchung der dynamischen und strukturellen Eigenschaften sowie des Phasenverhaltens konzentrierter flüssiger Elektrolyte und ihrer Anwendung in Energiespeichern mittels Methoden der statistischen Mechanik und mithilfe atomistischer Molekulardynamik (MD) Simulationen. Zuerst untersuchen wir die Struktur-Eigenschafts-Beziehungen in konzentrierten Elektrolytlösungen wie sie in Lithium-Schwefel (Li/S), durch wir ein MD Simulationsmodell repräsentativer state-of-the-art Elektrolyt-Systeme für Li/S-Batterien bestehend aus Polysulfiden, lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) und LiNO 3 Elektrolyten mit jeweils unterschiedlichen Kettenlängen gemischt in organischen Lösungsmitteln aus 1,2-dimethoxyethane and 1,3-dioxolane erstellen. Als Zweites befassen wir uns mit der Phasenseparation, die auftritt, wenn sich die physikalisch-chemischen Eigenschaften flüssiger Gemische voneinander unterscheiden. Diese Systeme bestehen üblicherweise aus einem konzentrierten anorganischen Salz und einer ionischen Flüssigkeit. In dieser Arbeit untersuchen wir eine Vielfalt von hochkonzentrierten wässrigen Elektrolytlösungen, die aus unterschiedlichen Zusammensetzungen von LiCl und LiTFSI bestehen. Daraufhin beantworten wir die Frage, wie unterschiedlich die Komponenten in der wässrigen Lösung gemischt sein sollten, damit eine solche flüssig-flüssig-Phasentrennung stattfinden kann. Als letztes untersuchen wir die Ladungsabschirmung, die ein grundlegendes Phänomen ist, das die Struktur von Elektrolyten im Bulk und an Grenzflächen bestimmt. Wir haben in dieser Arbeit die Abschirmlängen für verschiedene Elektrolyte von niedrigen bis zu hohen Konzentrationen untersucht.
Electrolytes can be found in numerous applications in daily life as well as in scientific research. The increases in demand for energy-storage systems, such as fuel cells, supercapacitors and batteries in which liquid electrolyte properties are critical for optimal function, draw critical attention to the physical and chemical properties of electrolytes. Those energy-storage devices contain intermediate or highly concentrated electrolytes where established theories, like the Debye-Hückel (DH) theory, are not applicable. Despite the efforts to describe the physical properties of intermediate or highly concentrated electrolytes, theoretical atomistic-level studies are still lacking. This thesis is devoted to critically investigate the transport/structural properties and a phase behavior of concentrated liquid electrolytes and their application in energy-storage devices, using statistical mechanics and atomistic molecular dynamics (MD) simulations. Firstly, we investigate the structure-property relationship in concentrated electrolyte solutions in next-generation lithium-sulfur (Li/S) batteries. Secondly, phase separation may exist if the physio-chemical properties of liquid mixtures are very different. Recently, the coexistence phase of two aqueous solutions of different salts at high concentrations was found, called aqueous biphasic systems. We explore a wide range of compositions at room temperature for highly concentrated aqueous electrolytes solutions that consist of LiCl and LiTFSI. Lastly, charge screening is a fundamental phenomenon that governs the structure of liquid electrolytes in the bulk and at interfaces. From the DH theory, the screening length is expected to be extremely small in highly concentrated electrolytes. Yet, recent experiments show unexpectedly high screening lengths in those. This intriguing phenomenon has prompted a new set of theoretical works. We investigate the screening lengths for various electrolytes from low to high concentrations.
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Baker, Lawrence R. « Spectroscopic Study of Compressible Mobile Phase and Stationary Phase Behavior in Chromatography ». Diss., CLICK HERE for online access, 2008. http://contentdm.lib.byu.edu/ETD/image/etd2581.pdf.

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Shtaya-Suleiman, Mohammed A. M. « Size-selective synthesis of nanometer-sized Palladium clusters and their hydrogen solvation behaviour ». Doctoral thesis, 2003. http://hdl.handle.net/11858/00-1735-0000-0006-B547-B.

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Shtaya-Suleiman, Mohammed A. M. [Verfasser]. « Size-selective synthesis of nanometer-sized palladium clusters and their hydrogen solvation behaviour / vorgelegt von Mohammed A. M. Shtaya-Suleiman ». 2004. http://d-nb.info/97209069X/34.

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Livres sur le sujet "Solvation behaviour"

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Nitzan, Abraham. Chemical Dynamics in Condensed Phases. Oxford University Press, 2006. http://dx.doi.org/10.1093/oso/9780198529798.001.0001.

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This text provides a uniform and consistent approach to diversified problems encountered in the study of dynamical processes in condensed phase molecular systems. Given the broad interdisciplinary aspect of this subject, the book focuses on three themes: coverage of needed background material, in-depth introduction of methodologies, and analysis of several key applications. The uniform approach and common language used in all discussions help to develop general understanding and insight on condensed phases chemical dynamics. The applications discussed are among the most fundamental processes that underlie physical, chemical and biological phenomena in complex systems. The first part of the book starts with a general review of basic mathematical and physical methods (Chapter 1) and a few introductory chapters on quantum dynamics (Chapter 2), interaction of radiation and matter (Chapter 3) and basic properties of solids (chapter 4) and liquids (Chapter 5). In the second part the text embarks on a broad coverage of the main methodological approaches. The central role of classical and quantum time correlation functions is emphasized in Chapter 6. The presentation of dynamical phenomena in complex systems as stochastic processes is discussed in Chapters 7 and 8. The basic theory of quantum relaxation phenomena is developed in Chapter 9, and carried on in Chapter 10 which introduces the density operator, its quantum evolution in Liouville space, and the concept of reduced equation of motions. The methodological part concludes with a discussion of linear response theory in Chapter 11, and of the spin-boson model in chapter 12. The third part of the book applies the methodologies introduced earlier to several fundamental processes that underlie much of the dynamical behaviour of condensed phase molecular systems. Vibrational relaxation and vibrational energy transfer (Chapter 13), Barrier crossing and diffusion controlled reactions (Chapter 14), solvation dynamics (Chapter 15), electron transfer in bulk solvents (Chapter 16) and at electrodes/electrolyte and metal/molecule/metal junctions (Chapter 17), and several processes pertaining to molecular spectroscopy in condensed phases (Chapter 18) are the main subjects discussed in this part.
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Chapitres de livres sur le sujet "Solvation behaviour"

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Emons, H. H., F. Birkeneder et K. Pollmer. « Raman Spectroscopic Investigations Concerning the Solvation Behaviour of Aluminium Chloride in Mixed Solvents ». Dans Interactions of Water in Ionic and Nonionic Hydrates, 51–54. Berlin, Heidelberg : Springer Berlin Heidelberg, 1987. http://dx.doi.org/10.1007/978-3-642-72701-6_8.

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Beck, Thomas L., J. R. Walker et T. L. Marchioro. « From Clusters to Liquids : Diffusion, Stokes-Einstein Behavior, and Solvation in Mixed Molecule-Rare Gas Clusters ». Dans Physics and Chemistry of Finite Systems : From Clusters to Crystals, 351–56. Dordrecht : Springer Netherlands, 1992. http://dx.doi.org/10.1007/978-94-017-2645-0_42.

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Torrens, Francisco, et Gloria Castellano. « Cluster Origin of Solvation Features of C-Nanostructures in Organic Solvents ». Dans Advances in Medical Technologies and Clinical Practice, 189–293. IGI Global, 2016. http://dx.doi.org/10.4018/978-1-5225-0248-7.ch008.

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The existence of fullerenes, Single-Wall Carbon Nanocones (SWNCs), especially Nanohorns (SWNHs), Single-Wall Carbon Nanotube (SWNT) (CNT) (NT), NT-Fullerene Bud (NT-BUD), Nanographene (GR) and GR-Fullerene Bud (GR-BUD) in cluster form is discussed in organic solvents. Theories are developed based on columnlet, bundlet and droplet models describing size-distribution functions. The phenomena present a unified explanation in the columnlet model in which free energy of cluster-involved GR comes from its volume, proportional to number of molecules n in cluster. Columnlet model enables describing distribution function of GR stacks by size. From geometrical considerations, columnlet (GR/GR-BUD), bundlet (SWNT/NT-BUD) and droplet (fullerene) models predict dissimilar behaviours. Interaction-energy parameters are derived from C60. An NT-BUD behaviour or further is expected. Solubility decays with temperature result smaller for GR/GR-BUD than SWNT/NT-BUD than C60 in agreement with lesser numbers of units in clusters. Discrepancy between experimental data of the heat of solution of fullerenes, CNT/NT-BUDs and GR/GR-BUDs is ascribed to the sharp concentration dependence of the heat of solution. Diffusion coefficient drops with temperature result greater for GR/GR-BUD than SWNT/NT-BUD than C60 corresponding to lesser number of units in clusters. Aggregates (C60)13, SWNT/NT-BUD7 and GR/GR-BUD3 are representative of droplet, bundlet and columnlet models.
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Umecky, Tatsuya. « Metal Complexes in Supercritical Fluids ». Dans Metal Ions and Complexes in Solution, 225–35. Royal Society of Chemistry, 2023. http://dx.doi.org/10.1039/bk9781839169601-00225.

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Supercritical fluids (SCFs) are substances at a temperature and pressure that exceed the critical temperature (Tc) and critical pressure (pc). CO2 (Tc = 304.1 K, pc = 7.38 MPa) and H2O (Tc = 647.2 K, pc = 22.1 MPa) are frequently used as fluids in numerous technologies and research studies. These substances are thermally stable and inexpensive owing to their abundance in nature and have significant advantages in terms of industrial applications. CO2 can reach a supercritical state at moderate temperatures and pressures, and supercritical CO2 (SC-CO2) has been used for the extraction and separation of food, natural products, and pharmaceuticals since the 1980s. In this section, the fundamental properties of SCFs are introduced. Additionally, the dissolution behaviour and solvation structure of metal complexes in SC-CO2 are described with respect to extraction and separation.
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« Ion Solvation ». Dans Electrolytes, Interfaces and Interphases, 400–434. The Royal Society of Chemistry, 2023. http://dx.doi.org/10.1039/9781839166174-00400.

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In this chapter, we discuss one central property of electrolytes, ion solvation, which not only determines the bulk behaviors of an electrolyte such as solubility, viscosity and ion transport, but also affects interfacial and interphasial properties such as electrochemical stability and interphase chemistries. The preferential solvation of working ions plays a major role in dictating many key properties of electrolytes and subsequently their performance in electrochemical devices.
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Chimowitz, Eldred H. « Solvation in Supercritical Fluids ». Dans Introduction to Critical Phenomena in Fluids. Oxford University Press, 2005. http://dx.doi.org/10.1093/oso/9780195119305.003.0007.

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The use of supercritical fluids as solvent media is driven mainly by the need to reduce the use of organic and halogenated solvents in chemical processes. In the future, one of the main aims of research in this area will be to supplant organic solvent use in many of these processes with solvents such as supercritical carbon dioxide, environmentally a much more acceptable alternative. One of the most common engineering requirements in this area is the need to predict solubility, and other thermodynamic behavior, in high-pressure mixtures where the solvent is close to its critical point and contains nonvolatile solute species of large molecular weight present in small amounts. In this chapter, we address this problem focusing upon solvation in organic solid–supercritical fluid systems which are among the most technologically interesting. The extension of the analyses presented here to situations where the condensed phase may be a mixture of miscible liquids, for example, is straightforward and left to a problem in the additional exercises.
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« Fatigue and Fracture of Ceramics and Polymers ». Dans Fatigue and Fracture, 327–75. ASM International, 2012. http://dx.doi.org/10.31399/asm.tb.ffub.t53610327.

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Abstract This chapter covers the fatigue and fracture behaviors of ceramics and polymers. It discusses the benefits of transformation toughening, the use of ceramic-matrix composites, fracture mechanisms, and the relationship between fatigue and subcritical crack growth. In regard to polymers, it covers general characteristics, viscoelastic properties, and static strength. It also discusses fatigue life, impact strength, fracture toughness, and stress-rupture behaviors as well as environmental effects such as plasticization, solvation, swelling, stress cracking, degradation, and surface embrittlement.
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Bunker, Bruce C., et William H. Casey. « The Ion Exchange Behavior of Oxides ». Dans The Aqueous Chemistry of Oxides. Oxford University Press, 2016. http://dx.doi.org/10.1093/oso/9780199384259.003.0017.

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Oxides comprise the most common ion-exchange materials on our planet, with the clay minerals alone, formed by the weathering of rock, having a total mass of around 1025 g. This mass represents almost one-third of the total mass of Earth’s crust and is more than six times the mass of Earth’s oceans. These fine-grained ion exchange materials play a major role in mediating the concentrations of ionic species found in freshwater, groundwater, and our oceans (see Chapter 18). Oxide ion exchangers are also of critical importance in removing contaminants from the environment. Nowhere is this role more apparent than in the removal and sequestration of radioactive elements such as 137Cs, 90Sr, and 99Tc, which are serious hazards present in nuclear wastes. Oxide ion exchangers exhibit several properties that make them materials of choice for treating nuclear wastes, including high selectivity, enhanced stability to radiation damage relative to organic exchangers, and the potential as materials to be condensed further into solid waste after they are loaded with radioactive species. Oxide exchangers are extremely useful for extracting valuable cations from complex fluids, such as the lithium used in our highest energy density batteries. Ion exchange also represents a pathway for creating unique nanomaterials, with applications including battery separators, catalysts, optical materials, magnets, and materials for drug delivery. Oxides materials can exhibit exceptional properties as both cation and anion exchangers for a wide range of separation and water treatment technologies. Although the total ion-exchange capacity of an oxide is important for some applications, such as the deionization of water, separations require the use of oxides and hydroxides having the highest degree of ion-exchange selectivity. For selectivity, oxides must be designed with specific sites that exhibit a much higher affinity for one ion than any other, which requires much more sophistication than just generating a net charge. Here, we describe the key factors that control both the capacity and selectivity of inorganic ion exchangers, including (1) the role of acid–base reactions in controlling surface charge and ion-exchange capacity, (2) the role of local charge distributions in determining ion-exchange selectivity, and (3) the effect of shape and selective solvation on enhancing that selectivity.
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Moroni, S., N. Blinov et P. N. Roy. « Quantum Monte Carlo study of helium clusters doped with nitrous oxide : Quantum solvation and rotational dynamics ». Dans Quantum Monte Carlo, 149. Oxford University PressNew York, NY, 2007. http://dx.doi.org/10.1093/oso/9780195310108.003.00153.

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Abstract The infrared spectra of small molecules embedded in helium nanodroplets display sharp rotational lines suggesting a decoupling of the molecular rotation from the motion of the helium atoms. The spectra observed for several different molecules have been explained in earlier reptation QMC calculationsa giving moments of inertia and thus effective rotational constants B as a function of the number N of helium atoms in a cluster. This paper reports such calculations for the nitrous oxide molecule NNO which has been observed to have a turnaround in the evolution of B with N. The value of B first decreases to a minimum at N = 6 to 7, then increases slightly to a maximum at N = 11, followed by another minimum and a slow increase. The reptation QMC calculations provided ground-state energies, density profiles, and correlation functions for angular momenta. The results gave excellent agreement with the experimentally determined values of B. The variations of B with N were reproduced quantitively, and the behavior was explained completely with the aid of the helium density profiles showing the accumulation of density at various positions surrounding the NNO molecule as N is increased. Additional calculations using finite-temperature path integral Monte Carlo (PIMC) gave excellent agreement with the energetics and structural properties given by the ground-state calculations. The rotational constants, obtained with Boltzmann statistics in the PIMC calculations, showed no turnaround and no oscillations, thereby indicating that the experimentally observed behavior is the result of exchange effects not included in the PIMC calculations.
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Bernstein, Elliot R. « Intermolecular Dynamics and Bimolecular Reactions ». Dans Chemical Reactions in Clusters. Oxford University Press, 1996. http://dx.doi.org/10.1093/oso/9780195090048.003.0008.

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The study of clusters has taken the path that is quite typical in physical chemistry research for a newly discovered system or state of matter: (1) elucidation of energy eigenstates, both experimentally and theoretically, (2) elucidation of structure through experiments and calculations of various degrees of sophistication, (3) exploration of system dynamics, and (4) explorations of chemical reactivity within the new system. Indeed, previous review volumes covering cluster research have dealt mostly with eigenstates and structure, with some attention given to the dynamics and reactions of clusters (Bernstein 1990; Halberstadt and Janda 1990; Jena et al. 1987; Weber 1987). The study of all aspects of cluster energy levels, structure, and behavior is both important and useful on a number of different levels. First, cluster research is performed because clusters themselves are a fascinating system in which to study intermolecular interactions and solvation behavior. Second, and perhaps more useful, cluster investigations can lead to a far better understanding of condensed phase and surface systems. With regard to condensed phase dynamics and chemical reactions, clusters provide three very important components for the basic data set: (1) clusters can generate the minimum irreducible set required for a dynamical event or reaction to occur, (2) clusters provide an excellent proving ground for the comparison between experiment and theory because both sets of results can be based on exactly the same systems, and (3) an isolated cluster of minimum size with regard to a dynamical event or reaction is an ideal entity in which to investigate a dynamical or reaction coordinate, its dimensionality, and its dependence on system properties. Of course, clusters are not simply small condensed phase systems: they can express behavior quite different from condensed phase systems. For example, reactions that occur in condensed phases may not occur in clusters; however, these differences can be understood and related to the different properties of the two systems.
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Actes de conférences sur le sujet "Solvation behaviour"

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Sharma, Samriti, Sandarve, Amit K. Sharma et Meena Sharma. « Solvation behaviour of L-leucine in aqueous ionic liquid at different temperatures : Volumetric approach ». Dans 2ND INTERNATIONAL CONFERENCE ON CONDENSED MATTER AND APPLIED PHYSICS (ICC 2017). Author(s), 2018. http://dx.doi.org/10.1063/1.5033267.

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Al-Samieh, M. F., H. Rahnejat et D. Dowson. « Molecular-Level Tribology Under Transient Conditions ». Dans ASME 7th Biennial Conference on Engineering Systems Design and Analysis. ASMEDC, 2004. http://dx.doi.org/10.1115/esda2004-58568.

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The paper investigates the mechanisms that contribute to the formation of a lubricant film formed between contiguous bodies in concentrated contacts in conjunctions of order of few nanometers. It has been observed that in such vanishing gaps a lubricant film is formed due to the combined effects of Newtonian slow viscous action and molecular and structural forces in the intervening fluid and with surfaces in contact. The mechanism of solvation is not in accord with classical physics, but is little understood in the structureless environment that ensues beyond the continuum that is usually promoted by viscous action. The paper strives to explain the behaviour of this narrow conjunction, particularly the role of solvation effect under stop-start motion.
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Chong, W. W. F., M. Teodorescu et H. Rahnejat. « Influence of Ultra-Thin Film Tribology on Hard Disk Areal Storage Capacity ». Dans STLE/ASME 2010 International Joint Tribology Conference. ASMEDC, 2010. http://dx.doi.org/10.1115/ijtc2010-41128.

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In most industrial applications, a thin film of lubricant improves the tribological behaviour of the load carrying conjunctions. Modern hard disk drives are no exception, where one of the challenges is the progressive demand for higher data storage capacity, while decreasing the physical size of the device. This paper investigates the load carrying capacity of an ultra thin lubricant film formed between the hard disk drive platter and its flying read-write head slider. Hydrodynamic wedge action is responsible for the entrainment of a film of perfluoropolyether into the conjunction, but does not account for the main share of the load carrying capacity of the very thin discretized film, several molecular diameters of the fluid in thickness. It is shown that the main mechanism of pressure generation is in fact the solvation effect. Additionally, starvation of contact may well occur, further exacerbating the thinness of a lubricant film. There is often a cavitation region at the contact exit, which is followed by film reformation, changing the density distribution of lubricant on the surface and consequently the attainable data storage density. This is caused by the observed clumps of lubricant in the reformation zones (a phenomenon referred to as lubricant mogul) which can also cause transient motions of the read-write head.
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Yamada, Yuki, Yasuhiro Koyama, Takeshi Abe et Zempachi Ogumi. « Charge-Discharge Behavior of Graphite in Propylene Carbonate-Containing Electrolytes ». Dans 1st International Electric Vehicle Technology Conference. 10-2 Gobancho, Chiyoda-ku, Tokyo, Japan : Society of Automotive Engineers of Japan, 2011. http://dx.doi.org/10.4271/2011-39-7236.

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<div class="section abstract"><div class="htmlview paragraph">The electrochemical intercalation of lithium-ion into natural graphite cannot take place in propylene carbonate (PC)-based electrolytes. Continuous decomposition of PC, accompanied by the exfoliation of graphite, is observed instead of the intercalation of lithium-ion. One of the plausible hypotheses to explain this behavior is that PC-solvated lithium-ion intercalates into graphite during the first charge, resulting in the exfoliation of graphite. Therefore, we consider that the solvation structure of lithium-ion in PC-based electrolytes should strongly influence the charge-discharge behavior of natural graphite.</div><div class="htmlview paragraph">We studied the charge-discharge properties of natural graphite in binary electrolytes consisting of PC and dimethyl carbonate (DMC) with various mixing ratios. The average solvation numbers of PC molecules per lithium-ion (<i>N</i><sub>PC,ave</sub>) in PC:DMC binary electrolytes were evaluated with Raman spectroscopy. We examined the correlation between the solvation number of PC molecules and the charge-discharge behavior of natural graphite and discuss the mechanism of the exfoliation of graphite.</div></div>
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Mialocq, J. C., T. Gustavsson, S. Pommeret, G. Baldacchino, P. Hébert et R. Naskrecki. « Ultrafast solvation dynamics of styrenic probes. Different behavior of polar and non-polar excited singlet states ». Dans The 54th international meeting of physical chemistry : Fast elementary processes in chemical and biological systems. AIP, 1996. http://dx.doi.org/10.1063/1.50161.

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Piccoli, Vinicius, et Leandro Martínez. « Solvation of different folding states of ubiquitin by EMIMDCA : a study using minimum distance distribution functions ». Dans VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol202043.

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Ionic liquids are versatile solvents that have been used in various applications: as green solvents, catalysts, and in biotechnological systems. The optimization of ionic liquids use can be achieved by an understanding of its behavior in chemical systems. Here, the interaction between EMIMDCA and four different folding states of the ubiquitin is studied by the computation of minimum-distance distribution functions from molecular dynamics. In all systems presented here, EMIMDCA solvates the protein preferentially for all types of structures simulated, indicating a denaturation behavior in the presence of ubiquitin. The affinity of EMIMDCA to the protein conformations, with more residues exposed to the solvent, is related to the interactions of the ions with, manly, the apolar residues. Hence, we will show that as the protein structure becomes more open, the interactions between the ions and the protein start to have more influence from the dispersive interaction than the hydrogen bonds.
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Hébert, P., G. Baldacchino, T. Gustavsson, V. Kabelka, P. Baldeck et J. C. Mialocq. « Subpicosecond Study of the Dynamic Processes in Push-Pull Styrenes and the Role of Solvation ». Dans International Conference on Ultrafast Phenomena. Washington, D.C. : Optica Publishing Group, 1992. http://dx.doi.org/10.1364/up.1992.fc10.

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A great deal of attention has recently been devoted to the role of solvation in chemical reactions involving intramolecular charge transfer, LE (locally excited)-TICT (twisted intramolecular charge transfer) singlet excited state relaxation and trans-cis photoisomerization. In this paper we present a subpicosecond study of the solvation dynamics of the styryl 8 laser dye (2-(4-(4-dimethylaminophenyl)-1,3-butadienyl)-3-ethylbenzothiazolium perchlorate) in various solvents. Our results are discussed in the light of recent studies of styryl 7 [1,2] and of our previous studies of the solvatochromism of DCM (4-(dicyanomethylene)-2-methyl-6-[p-(dimethylaminostyryl)-4H-pyran]) [3,4]. Both styryls are remarkable as regards the weak overlap between their absorption and emission spectra. The large Stokes shift observed in DCM is related to a strong intramolecular charge transfer between the electron donor dimethylamino group and the electron acceptor dicyanomethylene group. However, the behavior of the two styryls with respect to solvent polarity is quite different. On the one hand, the neutral DCM presents a red shift of its absorption transition energy with increasing solvent polarity which is due to the feeble solvation of the electronic ground state and the strong response of the electronic polarization of the solvent molecules to the solute Franck-Condon electronic excitation. Its fluorescence spectrum shows a large dependency with respect to the solvent polarity indicating a strong increase of the dipole moment upon electronic excitation [3,4]. On the other hand, in the cationic styryl 8 molecule, an unsymmetrical polymethine-cyanine, the large blue shift of the absorption maxima in solvents of increasing polarity indicates the enormous stabilization of the electronic ground state with respect to the Franck-Condon excited singlet state. The subsequent relaxation of the fluorescent excited state is only minor as shown by the small variation of the wavelengths of the styryl 8 fluorescence maxima with solvent polarity. We thus infer that the dipole moment of the fluorescent state and its solvent cage are weakly affected upon electronic excitation.
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Tavousi, Pouya, Morad Behandish, Kazem Kazerounian et Horea T. Ilieş. « An Improved Free Energy Formulation and Implementation for Kinetostatic Protein Folding Simulation ». Dans ASME 2013 International Design Engineering Technical Conferences and Computers and Information in Engineering Conference. American Society of Mechanical Engineers, 2013. http://dx.doi.org/10.1115/detc2013-12671.

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Protein structure prediction remains one of the significant challenges in computational biology. We have previously shown that our kinetostatic compliance method can overcome some of the key difficulties faced by other de novo structural prediction methods, such as the very small time steps required by the molecular dynamics approaches, or the very large number of samples required by the sampling based techniques. In this paper we extend the previous free energy formulation by adding the solvent effects, which contribute predominantly to the folding phenomena. We show that the addition of the solvation effects, which complement the existing Coulombic and van der Waals interactions, lead to a physically effective energy function. Furthermore, we achieve significant computational speed-up by employing efficient algorithms and data structures that effectively reduce the time complexity from O(n2) to O(n), n being the number of atoms. Our simulations are consistent with the general behavior observed in protein folding, and show that the hydrophobic atoms tend to pack inside the core of the molecule in an aqueous solvent, while a vacuum environment produces no such effect.
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Rothberg, Lewis. « Picosecond infrared measurements in condensed matter ». Dans OSA Annual Meeting. Washington, D.C. : Optica Publishing Group, 1992. http://dx.doi.org/10.1364/oam.1992.fm2.

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Difference frequency mixing of amplified femtosecond visible pulses with white light continuum radiation produces relatively broadband infrared pulses (~10 meV), whose bandwidth is determined by the phase matching bandwidth of the difference frequency crystal. This radiation is easily tuned over a broad range (hundreds of meV) by angle tuning of the crystal. One application is the study of photogenerated charge carriers in the quasi-one-dimensional organic semiconductor trans-polyacetylene. Beause of the strong electron-phonon coupling, electrons and holes are dressed by the lattice leading subgap levels (0.45eV). Using transient mid-infra-red spectroscopy, we can observe the subpicosecond lattice deformation as well as measure gemmate recombination dynamics and interchain excitation probabilities. These data have been used to understand the photoconductivity and nonlinear optical properties of polyacetylene. Up-conversion gating of long tunable narrowband infrared pulses by an amplified subpicosecond laser is particularly valuable for subpicosecond vibrational spectroscopy. For example, the behavior of the CO ligands can be tracked during organometallic photochemistry to provide information about their cooling, rebinding, and reorientation. Issues such as the solvation of catalytically active metal carbonyls in solution and the pathway by which CO enters and exits hemoglobin are addressed.
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Chong, William W. F., Mircea Teodorescu et Homer Rahnejat. « Rupture and Reformation of Ultra-Thin Surface Films ». Dans ASME 2010 International Design Engineering Technical Conferences and Computers and Information in Engineering Conference. ASMEDC, 2010. http://dx.doi.org/10.1115/detc2010-28427.

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In lubricated contact conjunctions film ruptures close to the exit boundary. This significantly affects the load carrying capacity and can lead to direct surface interactions. Nano-scale films (several molecular diameters of the lubricant) are no exception, a fact that has been observed using ellipsometry studies for ultra-thin film conjunctions representative for high storage capacity hard disk drives. Immediately beyond the film rupture an area of cavitation occurs and the continuity of flow condition is breached. It has been shown that for molecularly smooth surfaces solvation effect becomes dominant. This means that the contact exit is subject to discrete drainage of lubricant and may be devoid of a sufficient lubricant for film reformation to occur. This can be a stumbling block in an increasing quest to increase the data storage density of hard disk drives. Wear can become a problem as well as non-uniformity of free surface film at the inlet meniscus. It has been noted that peaks of lubricant can gather in some places, a phenomenon referred to as lubricant mogul. These localized piles of lubricant can exceed the nominally aimed for lubricant film thickness necessary for a given data storage level. This paper carries out an in-depth prediction of ultra thin film lubricant behavior through the contact. Hydrodynamic as well as near surface effects and intermolecular interactions responsible for the supply, formation, cavitation and reformation of thin films in the slider-disk conjunction have been considered.
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