On the size, shape and energetics of the hydration shell around alkanes

2021 ◽  
Author(s):  
Giuseppe Lanza ◽  
Maria Assunta Chiacchio
Keyword(s):  
Hydration Shell ◽  
Clathrate Hydrates ◽  
First Hydration Shell

A large breath of clathrate-like cages has been proposed as the very first hydration shell of alkanes. The cages include canonical structures commonly found in clathrate hydrates and many others,...

Ab initio investigation of the first hydration shell of glucose

2020 ◽  
Vol 496 ◽  
pp. 108114
Author(s):  
Ran Song ◽  
Dong Chen ◽  
Chengxiang Suo ◽  
Zhiheng Guo
Keyword(s):  
Ab Initio ◽  
Hydration Shell ◽  
First Hydration Shell

The Second Hydration Shell of Li+ in Aqueous LiI from X-Ray and MD Studies

1981 ◽  
Vol 36 (10) ◽  
pp. 1076-1082 ◽  
Author(s):  
T. Radnai ◽  
G. Pálinkás ◽  
Gy I. Szász ◽  
K. Heinzinger
Keyword(s):  
Hydration Shell ◽  
Distribution Functions ◽  
Dynamics Simulation ◽  
Scattering Data ◽  
Water Molecules ◽  
Radial Distribution Functions ◽  
Partial Structure ◽  
X Ray ◽  
Total Structure ◽  
First Hydration Shell

Indications from a molecular dynamics simulation of a 2.2 molal LiI solution of the existence of a second hydration shell of Li+ have been checked by an x-ray investigation of the same solution. The scattering data are analysed via partial structure functions and radial distribution functions which have been obtained from a model fitted to the total structure function. Experiment and simulation agree on first neighbor ion-water distances. An octahedral arrangement of six water molecules in the first hydration shell of Li+ and additional twelve water molecules in the second shell have been verified by the experiment.

Ab initio investigation of the first hydration shell of protonated glycine

2014 ◽  
Vol 140 (8) ◽  
pp. 085103 ◽  
Author(s):  
Zhichao Wei ◽  
Dong Chen ◽  
Huiling Zhao ◽  
Yinli Li ◽  
Jichun Zhu ◽  
...  
Keyword(s):  
Ab Initio ◽  
Hydration Shell ◽  
First Hydration Shell

Quantum chemical MP2 results on some hydrates of cytosine: binding sites, energies and the first hydration shell

2015 ◽  
Vol 17 (44) ◽  
pp. 29880-29890 ◽  
Author(s):  
Géza Fogarasi ◽  
Péter G. Szalay
Keyword(s):  
Binding Sites ◽  
Quantum Chemical ◽  
Hydration Shell ◽  
Chemical Investigation ◽  
Quantum Chemical Investigation ◽  
First Hydration Shell

A detailed quantum chemical investigation was undertaken to obtain the structure and energetics of cytosine hydrates Cyt·nH2O, with n = 1 to 7 based on MP2(fc)/aug-cc-pVDZ calculations.

Polarization of Water in the First Hydration Shell of K+and Ca2+Ions

2008 ◽  
Vol 112 (35) ◽  
pp. 10786-10790 ◽  
Author(s):  
Denis Bucher ◽  
Serdar Kuyucak
Keyword(s):  
Hydration Shell ◽  
First Hydration Shell

A Molecular Dynamics Study of the Structure of an Aqueous CsF Solution

1983 ◽  
Vol 38 (2) ◽  
pp. 214-224 ◽  
Author(s):  
Gy. I. Szász ◽  
K. Heinzinger
Keyword(s):  
Molecular Dynamics ◽  
Hydration Shell ◽  
Distribution Functions ◽  
Dynamics Simulation ◽  
Water Model ◽  
Water Molecules ◽  
Heat Of Solution ◽  
Average Temperature ◽  
Experimental Density ◽  
First Hydration Shell

Abstract A molecular dynamics simulation of a 2.2 molal aqueous CsF solution has been performed employing the ST2 water model. The basic periodic cube with a sidelength of 18.50 Å contained 200 water molecules, and 8 ions of each kind, corresponding to an experimental density of 1.26 g/cm3. The simulation extended over 6.5 ps with an average temperature of 307 K. The structure of the solution is discussed by means of radial distribution functions and the orientation of the water molecules. The computed hydration numbers in the first shell of Cs+ and F- are 7.9 and 6.8, respectively; the corresponding first hydration shell radii are 3.22 A and 2.64 A, respectively. Values for the hydration shell energies and the heat of solution have been calculated.

Correlations in the Solute–Solvent Dynamics Reach Beyond the First Hydration Shell of Ions

2017 ◽  
Vol 8 (11) ◽  
pp. 2373-2380 ◽  
Author(s):  
Philipp Schienbein ◽  
Gerhard Schwaab ◽  
Harald Forbert ◽  
Martina Havenith ◽  
Dominik Marx
Keyword(s):  
Hydration Shell ◽  
Solvent Dynamics ◽  
First Hydration Shell

Solvation of Ions in Aqueous Solutions of Hydrophobic Solutes

1993 ◽  
Vol 48 (8-9) ◽  
pp. 906-910
Author(s):  
Ewa Hawlicka ◽  
Roman Grabowski
Keyword(s):  
Aqueous Solutions ◽  
Diffusion Coefficients ◽  
Hydration Shell ◽  
Solvent Composition ◽  
The Self ◽  
Ionic Radii ◽  
Self Diffusion ◽  
Solvation Of Ions ◽  
Hydrophobic Solutes ◽  
First Hydration Shell

Abstract The self-diffusion of Na+, Et4N+ and I- in mixtures of water with n-propanol at 25 °C and with lert-butanol at 30 °C was measured as function of salt concentration and solvent composition. The limiting self-diffusion coefficients of the ions were used to compute the ionic radii. The influence of the composition of the solvent on the solvation of the ions is discussed. In aqueous solutions of both alcohols the effective ionic radii are reduced. The strongest influence is found for the same solvent composition for which the highest concentration of the alcohol clusters has been reported. Hydra-tion of the clusters of n-propanol causes a vanishing of the second hydration shell of Na+ and the first one of Et4N+ and I-. In the case of terf-butanol even the first hydration shell of Na+ is partially reduced.

Structures, binding energies, and thermodynamic functions of NH4+, NH3•+, and their H2O complexes

1993 ◽  
Vol 71 (9) ◽  
pp. 1368-1377 ◽  
Author(s):  
David A. Armstrong ◽  
Arvi Rauk ◽  
Dake Yu
Keyword(s):  
Experimental Data ◽  
Gas Phase ◽  
Thermodynamic Functions ◽  
Hydration Shell ◽  
Binding Energies ◽  
Basis Set ◽  
Free Energies ◽  
Hydrated Complexes ◽  
Optimized Geometries ◽  
First Hydration Shell

Ab initio calculations are performed for [Formula: see text] and [Formula: see text] complexes for n = 0–5. For n = 0 and 1, the geometries of the complexes are optimized at the HF/6-31 + G* and MP2/6-31 + G* levels, and the energies are evaluated at the G2 level. For n = 2–5, the geometry optimizations and frequency calculations are carried out at the HF/6-31 + G* level, and the MP2/6-31 + G* energies are calculated at the HF optimized geometries. Basis set superposition errors are corrected by the Boys–Bernardi scheme at the HF/6-31 + G* level. The gas phase thermodynamic properties [Formula: see text] are evaluated as functions of temperature using standard statistical methods. Based on the calculated binding energies and the thermodynamic functions, the incremental changes in enthalpies and free energies, ΔHn and ΔGn, for the gas phase equilibria (H2O)n−1 M+ + H2O → (H2O)nM+ for M+ = NH4+ and NH3•+, are evaluated in comparison with the experimental data for [Formula: see text] the present results suggest conformations for the hydrated complexes observed in the experiments. The total free energy change for filling the first hydration shell is significantly more negative for NH3•+ than for NH4+.

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