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Topic: Solvation shell

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	Solvation shell - Wikipedia, the free encyclopedia
		Solvation shell is a shell of any chemical species acting as a solvent, surrounding a solute species.
		The result is a 'solvation shell' of water molecules surrounding the ion.
		This shell can be several molecules thick, dependent on the charge of the ion.
	en.wikipedia.org /wiki/Solvation_shell (120 words)

	Nature of dissolved species
		Whatever reaction occurs, the solute is said to become solvated by molecules of the solvent, which means that the solvent forms a kind of shell around the solute particles, which is called a solvation shell.
		Structures of solvation shells and coordination numbers are both very useful concepts, as they give a direct measure of the solubility of various solutes in water.
		Solvation shells of a hydronium ion in water.
	www.nyu.edu /classes/tuckerman/honors.chem/lectures/lecture_12/node8.html (846 words)

	Quantum solvent - Wikipedia, the free encyclopedia
		Due to the frictionless nature of the superfluid medium, this quantum solvation shell then proceeds to act very much like a nanoscopic ball bearing, allowing effectively complete rotational freedom of the solvated chemical species.
		The only caveat to this is the necessity of altering the rotational constant of the species to compensate for the higher mass entailed by the quantum solvation shell.
		Quantum solvation has so far been achieved with a number of organic, inorganic and organometallic compounds, and it has been speculated that as well as the obvious use in the field of spectroscopy, quantum solvents could be used as tools in nanoscale chemical engineering, perhaps to manufacture components for use in nanotechnology.
	en.wikipedia.org /wiki/Quantum_solvent (221 words)

	ScienceWeek
		New experiments using femtosecond spectroscopy to measure the effects of a biomembrane-like molecular layer on the solvation of a dye molecule embedded at the water interface indicate that both equilibrium solvation and solvation dynamics are sensitive to the presence of a monolayer of protonated fatty acid.
		In general, solvation is often the key process in the phenomenon of solubility, since the interaction energy of solute with solvent must be greater than the interaction energy of solute molecules with themselves in order for the solute to dissolve in the solvent.
		Solvation is important in all of these processes because the movement of charges needs to be counterbalanced by the rearrangement of the solvent molecules.
	scienceweek.com /2001/sw010511.htm (14640 words)

	Solvation and Hydration Characteristics of Ibuprofen and Acetylsalicylic Acid
		The Gibbs energy of solvation in aliphatic alcohols as well as the enthalpic and entropic fractions thereof were also studied and compared with the respective properties of model substances and other nonsteroidal antiinflammatory drugs (benzoic acid, diflunisal, flurbiprofen, ketoprofen, and naproxen).
		The existence of the 2 different groups (1) and (2) may possibly be explained by the essentially different structures of the solvation shells of the drugs belonging to the 2 groups.
		It is probable that while the energy of solvation of the drug increases, the activation barrier of a phase transition from the water to the octanol phase also rises because of bigger energetic expenses needed for the resolvation process (ie, destroying and rebuilding the respective solvation shell).
	www.aapsj.org /view.asp?art=ps060103 (2716 words)

	Old Gordon Group News (Site not responding. Last check: 2007-09-20)
		In most of the popular solvation models used in the electronic structure theory, the solvent is described as an isotropic, structure less medium i.e.
		One idea would be to cover the first solvation shell with discrete molecules while the rest of the solvent can be described by the continuum.
		Moreover with the solvent molecules necessary to cover the 'first solvation shell', a multitude of structural isomers are possible.
	www.msg.ameslab.gov /group/OldNews/pradipta.news.html (657 words)

	[No title] (Site not responding. Last check: 2007-09-20)
		Dynamics of Na and Cl ions solvation in aqueous mixtures of formamide using molecular dynamics simulations.
		Translational diffusion and vibrational motions of ion solvation shell molecules correlate strongly with the local composition of solvent near the ions.
		The ionic preferential solvation phenomena manifest themselves in the reduction of the average number of H-bonds of the solvation shell molecules compared to bulk solvent molecules.
	www.ijc.com /abstracts/abstract1n7.html (228 words)

	QSG: Research: Computational Biology: Dimethyl Phosphate
		In particular, the manner in which water solvates alkali metal cations is relevant to problems such as the mechanism of enzymatic catalysis, and the structural stability of DNA and RNA.
		The four solid lines represent waters that always stay in the first solvation shell, and the dashed lines are waters that make exchanges from the second to the first shell during the simulation.
		1 indicates that the first solvation shell around sodium is not completely separated from the second one, and that a significant amount of water exchanges between the shells takes place.
	www-phys.llnl.gov /Research/qsg-old/research/compbio/ions (527 words)

	section2.htm
		This is the mean equilibrium constant, K, for the replacement of one component of the mixed solvent by the other in the coordination shell* of the chromophore.
		Solvation is the general term for the attraction and surrounding of solute particle by solvent molecules.
		When solvation involves organic components the interaction that occurs is generally that of the functional groups of the solute and solvent molecules.
	www.ijvs.com /volume6/edition2/section2.html (1556 words)

	Visualization and Analysis of Quantum Chemical and Molecular Dynamics Data with VMD
		The ions are represented by a VDW sphere and the first solvation shell waters with a CPK style representation and 'regular' colors.
		The second solvation shell ist transparent (cyan for the Na and lime for the Cl Finally oxygens close to the interface between the two solvation shells are highlighted in purple or in yellow.
		As you can see from the animation, the chloride has larger solvation shells with more exchange than the sodium and occasionally water molecules in the second solvation shell are shared between both ions.
	www.theochem.ruhr-uni-bochum.de /~axel.kohlmeyer/cpmd-vmd/part4.html (1243 words)

	[No title] (Site not responding. Last check: 2007-09-20)
		The properties of the second solvation shell are poorly understood and difficult to measure.
		Our calculations (still in progress) suggest that in contrast to the second shell of singly charged ions, this shell for the Al3+ ion is stable with waters hydrogen bonded to each other and anchored by the inner shell.
		Al3+ solute ions polarize neighboring solvent water molecules leading to important changes in the stability of the OH bonds in the solvation shell and ultimately to large hydrolysis constants.
	www.emsl.pnl.gov /new/emsl2002/abstracts/weare.doc (408 words)

	AMOLF Scientific Highlights 2001
		Thus a trick is needed to separate the light absorption of the solvation shells from that of the bulk water.
		The strong binding of the solvation shell to the ion is appartently mostly due to strong binding of the water molecules in such a shell to each other, a binding that is enhanced by the fact that the halogen ion helps orienting some of the water molecules in a way that favors such binding.
		Sometimes the solvation shell is bound so strong to the ion that it can remain present in a crystal of the salt in question.
	www.amolf.nl /main/highlights/highlights_2001/2001_04.html (1289 words)

	Cluster Gallery (Site not responding. Last check: 2007-09-20)
		Solvation of Cl by CO Eight CO 's fit in the first solvation shell around Cl
		The solvation energy for adding the next CO is only about 160 meV, and it adds outside the radius of the first shell.
		The C-Cl bondlength is 3.1 Å for the first shell, and roughly 5 Å for the second shell.
	www.weizmann.ac.il /chemphys/faeder/Gallery (314 words)

	Solvation Models
		The first involves the explicit construction of a solvent shell, consisting of anywhere from several dozen to several hundred solvent molecules, about the solute.
		In principle, solvation energies calculated by the Cramer-Truhlar method are transferable from semi-empirical to ab initio structures.
		Clearly, solvation modeling is an extremely complex area, and requires considerable sophistication for proper usage.
	chemistry.umeche.maine.edu /Modeling/solvate.html (1457 words)

	A Universal Model for the Quantum Mechanical Calculation of Free Energies of Solvation in Non-Aqueous Solvents (Site not responding. Last check: 2007-09-20)
		Electrostatics and solute-solvent polarization are included self-consistently by the generalized Born equation with class IV charges, and first-solvation-shell effects are modeled in terms of solvent-accessible surface areas that depend on solute geometries and four solvent descriptors.
		The inclusion of solvent properties into the first-solvation-shell term provides a model that predicts accurate solvation free energies in any solvent for which those properties are known.
		The model was developed using 1786 experimentally measured solvation free energies for 206 solutes in one or more of 90 solvents.
	pollux.chem.umn.edu /publications/abstract81.html (306 words)

	Properties FAQ
		The "solvated energy" (calculated by adding the electronic energy and the solvation energy) is labeled as "Energy(Aq)" in the spreadsheet window and in the property dialogue.
		As a compromise, a shell surrounding the atoms is used.
		The thickness of this shell is 5.5 au.
	academic.reed.edu /chemistry/alan/Research/SpProperties_FAQs.html (3086 words)

	Supercomputing Institute Vol. 13 No. 3 Solvation Model
		The SM5.4 model has two key physical elements: (i) a quantum mechanical self-consistent treatment of electrostatic mutual polarization of the solvent and solute based on class IV partial atomic charges, and (ii) a dual-range, solute-geometry dependent treatment of first-solvation-shell effects such as cavity creation, dispersion, solvent structural rearrangements, hydrogen bonding, and the hydrophobic effect.
		The model is semiempirical and was parameterized using 1,939 free energies of solvation for over 200 solutes in water and 90 organic solvents plus 26 chloroform/water partition coefficients.
		A typical application in organic chemistry would be the prediction of solvation effects on the free energies of activation for chemical reactions.
	www.msi.umn.edu /general/Bulletin/Vol.13-No.3/SolvationModel.html (678 words)

	Biological water at the protein surface: Dynamical solvation probed directly with femtosecond resolution -- Pal et al. ...
		Biological water at the protein surface: Dynamical solvation probed directly with femtosecond resolution -- Pal et al.
		In contrast to the case of the native Trp in SC, when the chromophore is the dansyl moiety bound to the surface of the protein,
		solvation at the surface of a protein and using a single native
	www.pnas.org /cgi/content/full/99/4/1763 (4848 words)

	Electron transfer in mixed solvents: selective solvation
		of the first solvation shell is given and it is inferred that electron transfer occurs in a solvent sepd.
		Thus the inner-sphere reorganization energy is influenced by selective solvation.
		Ionic strength affects not only diffusion but also the first solvation shell.
	www.uni-hohenheim.de /i3ve/00068900/19410041.htm (80 words)

	[No title] (Site not responding. Last check: 2007-09-20)
		Molecular dynamics computer simulations are used to study the solvation dynamics following an electronic transition in a chromophore adsorbed at the interface between water and chlorine-terminated self-assembled monolayers.
		However, we find that most of the water contribution to the relaxation is due to water molecules in the first solvent shell while the monolayer contribution is mostly from chlorine-terminated hydrocarbon molecules in the outer solvation shell of the chromophore.
		The validity of linear response theory is discussed and comparisons are made between the relaxation in the systems studied here, simulations of liquid/liquid interfaces and experimental solvation dynamics data.
	www.chemistry.ucsc.edu /~benjamin/research/abs90.html (201 words)

	Theoretical Chemistry 1968-76
		Calculated solvation enthalpies, based on energy-optimized structures, were calculated to be within a few kilocalories of experimental values (after corrections for zero-point energy differences were made), and the experimentally observed similarities of enthalpies for isoelectronic cations and anions were reproduced.
		Preliminary calculations indicated no sharp discontinuities in solvation enthalpy associated with the transition from the inner to the outer solvation shell, in agreement with available cation data.
		Although the calculations were most directly related to the isolated species for which they were carried out, their relevance to higher hydration processes and to condensed phase ion properties was emphasized.
	www.bnl.gov /chemistry/History/TheoreticalChemistry1968-1976.asp (1187 words)

	liquid
		Fundamental research on non-aqueous electrolyte solutions have catalysed their wide technical applications: in many fields non-aqueous electrolyte solutions are actually competing with other ion conductors, especially at ambient and at low temperatures, due to the high flexibility based on the choice of numerous solvents, additives, and electrolytes with widely varying properties.
		Neutron scattering measurements were performed on 1.4 molal solutions of nickel chloride in methanol at room temperature using the D4 diffractometer, employing isotopic substitution on both Ni and Cl, and with H/D substitution on the solvent.
		Three-dimensional configurations of Ni a) and Cl b) solvation shells obtained by using molecular modelling and confirmed by neutron-diffraction isotopic substitution.
	www.ill.fr /AR-98/page98/24liqui.htm (882 words)

	rec_pub.html
		Kalyuzhnyi, and P. Cummings, "Solvation Effects on the Kinetic Rate Constant of Reactions in Supercritical Solvents", AICHE J. Chialvo, P.
		Kalyuzhnyi, and P. Cummings, "Solvation Thermodynamics of Gas Solubility at Sub and Near Critical Conditions", AICHE J.
		A.A. Chialvo, P. Cummings, H. Cochran, J.M. Simonson, and R.E. Mesmer, "Solvation, Hydrogen Bonding, and Ion Pairing in Supercritical Aqueous Solutions.
	solvation.chem.ornl.gov /rec_pub.html (1730 words)

	Protein hydration in solution: Experimental observation by x-ray and neutron scattering -- Svergun et al. 95 (5): 2267 ...
		A higher density in the hydration shell was predicted from molecular dynamic simulations (15), found for insulin molecules
		The density of the hydration shell relative to that
		and the relative densities of the solvation shells were in the
	www.pnas.org /cgi/content/full/95/5/2267 (4510 words)

	Preferential Solvation Changes upon Lysozyme Heat Denaturation in Mixed Solvents
		These preferential solvation changes are (in effect) the numbers of cosolvent molecules entering or leaving the solvation shell of the protein upon denaturation.
		It has been shown that for a group of five substances in the initial activity range (approximately up to 0.3) the denaturational changes of preferential solvation of lysozyme do not depend on the nature of the solvent and depend only on its activity.
		This suggests that lysozyme does not distinguish these substances in the initial activity range and preferential solvation has a nonspecific character.
	pubs.acs.org /cgi-bin/abstract.cgi/bichaw/1997/36/i30/abs/bi9630164.html (265 words)

	Spectroscopic Determination of the OH- Solvation Shell in the OH-{middle dot}(H2O)n Clusters -- Robertson et al. 299 ...
		Spectroscopic Determination of the OH- Solvation Shell in the OH-{middle dot}(H2O)n Clusters -- Robertson et al.
		Spectroscopic Determination of the OH Solvation Shell in the OH n
		the primary hydration shells occur at n = 3 and 4 in hydroxide
	www.sciencemag.org /cgi/content/short/299/5611/1367?ck=nck (324 words)

	Sodium and Chlorine Ions as Part of the DNA Solvation Shell -- Feig and Pettitt 77 (4): 1769 -- Biophysical Journal
		FIGURE 8 Sodium ion pair in B-DNA C/G major groove solvation shell from AMBER simulation at 11.2 to 11.3 ns simulation time around the third basepair.
		Residence times within the primary ion shell were separated into 100-ps and 1000-ps time scales for sodium and 10-ps and 100-ps
		Hydration of proteins: a comparison of experimental residence times of water molecules solvating the bovine pancreatic trypsin inhibitor with theoretical model calculations.
	www.biophysj.org /cgi/content/full/77/4/1769 (7347 words)

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