Spin-state dependence of the structural and vibrational properties of solvated iron(ii) polypyridyl complexes from AIMD simulations: II. aqueous [Fe(tpy)2]Cl2

2019 ◽  
Vol 21 (2) ◽  
pp. 650-661 ◽  
Author(s):  
Latévi M. Lawson Daku
Keyword(s):  
Hydration Shell ◽  
State Dependence ◽  
Distribution Functions ◽  
Water Molecules ◽  
Radial Distribution Functions ◽  
Spin States ◽  
Polypyridyl Complexes ◽  
Coordination Numbers ◽  
A Chain ◽  
First Hydration Shell

LS and HS Fe–O radial distribution functions and running coordination numbers for aqueous [Fe(tpy)2]Cl2: in both spin states, the first hydration shell of [Fe(tpy)2]2+ consists in a chain of ∼15 hydrogen-bonded water molecules wrapped around the ligands.

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.

scholarly journals Spin-state dependence of the structural and vibrational properties of solvated iron(ii) polypyridyl complexes from AIMD simulations: III. [Fe(tpen)]Cl2 in acetonitrile

RSC Advances ◽  
2020 ◽  
Vol 10 (71) ◽  
pp. 43343-43357
Author(s):  
Latévi M. Lawson Daku
Keyword(s):  
Spin State ◽  
Radial Distribution ◽  
State Dependence ◽  
Distribution Functions ◽  
Vibrational Properties ◽  
Radial Distribution Functions ◽  
Polypyridyl Complexes ◽  
Coordination Numbers ◽  
Solvation Structure

AIMD study of the SCO [Fe(tpen)]2+ complex in acetonitrile: radial distribution functions and running coordination numbers characterizing its solvation structure in the HS state.

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.

First Principles Molecular Simulations of Soda-Lime-Silica Glass

2008 ◽  
Vol 39-40 ◽  
pp. 85-88 ◽  
Author(s):  
Jan Macháček ◽  
Soňa Charvátová ◽  
Ondrej Gedeon ◽  
Marek Liška
Keyword(s):  
First Principles ◽  
Md Simulation ◽  
Soda Lime ◽  
Md Simulations ◽  
Distribution Functions ◽  
Basis Set ◽  
Ab Initio Molecular Dynamics ◽  
Radial Distribution Functions ◽  
Coordination Numbers ◽  
Soda Lime Silica Glass

This work aims to explore possible applications of the ab initio molecular dynamics (MD) in modeling of the soda-lime-silica (NCS) glass and melt doped with admixtures. Preparation of the basic glass (15.8 wt.% Na2O, 10.5 wt.% CaO, and 73.7 wt.% SiO2) by the MD simulation from scratch is described. The structure analysis of the NCS glass is presented in the form of total and partial radial distribution functions (RDF), coordination numbers, and fractions of Qn units. The reasonable first neighbor distances were obtained, even if a rather small basis set of electronic wavefunctions and softer pseudopotentials for atomic core regions were applied. All major discrepancies in the first neighbor distances can be easily explained, and the results can be improved if needed. The Qn distribution shows higher disproportionation of Q3 than NMR and Raman experimental data, however, it is lower than previous classical MD simulations.

Study of dispersion of boron nitride nanotubes by triton X-100 surfactant using molecular dynamics simulations

2014 ◽  
Vol 13 (07) ◽  
pp. 1450063 ◽  
Author(s):  
S. Mahmood Fatemi ◽  
Masumeh Foroutan
Keyword(s):  
Boron Nitride ◽  
Surfactant Solution ◽  
Boron Nitride Nanotubes ◽  
Distribution Functions ◽  
Radius Of Gyration ◽  
Water Molecules ◽  
Radial Distribution Functions ◽  
Interfacial Angle ◽  
Dynamics Simulations ◽  
Triton X

In this study, the dispersion of aggregated boron nitride nanotubes (BNNTs) in aqueous triton X-100 surfactant solution is studied using molecular dynamic simulation. The results indicate that how in the presence of the surfactant, a space between two BNNTs is created, which leads to the dispersion of the BNNTs. The radial distribution functions (RDFs) of the atoms of BNNTs and hydrophilic and hydrophobic segments of the surfactant respect to atoms of water molecules show that in the presence of the surfactant, a layer of water molecules is located in the neighborhood of the BNNTs and then hydrophobic and hydrophilic segments of the surfactant reside at more distances of the BNNTs. In the absence of the surfactant, the hydrogen bond between nitrogen atom of the BNNT and hydrogen atom of water molecules is established and the distance between water molecules and the BNNTs is decreased with increase of the surfactant concentration. The obtained results for the surfactant radius of gyration and the interfacial angle between two BNNTs reveal more information about the arrangement of the surfactants around the BNNTs in the presence and in the absence of water molecules.

OBTAINING COORDINATION NUMBERS FROM EELFS SPECTRA

1997 ◽  
Vol 04 (05) ◽  
pp. 951-954 ◽  
Author(s):  
D. V. SURNIN ◽  
D. E. DENISOV ◽  
YU. V. RUTS
Keyword(s):  
Fine Structure ◽  
Energy Loss ◽  
Electron Energy ◽  
Structural Information ◽  
Quantitative Information ◽  
Distribution Functions ◽  
Radial Distribution Functions ◽  
Regularization Algorithm ◽  
Coordination Numbers ◽  
Electron Energy Loss

The electron energy loss fine structure (EELFS) method allows one to obtain information on atomic bond lengths from the surface to the bulk. But gaining more complete quantitative information for example on coordination numbers has not presently been realized. The possibility of obtaining normalized radial distribution functions (RDF's) is shown for EELFS spectra which may be used for deriving complete structural information on pure elements. RDF's were obtained by using the regularization algorithm (after A. N. Tikhonov). The method for obtaining the RDF's was applied to the experimental Fe M 2,3 EELFS spectrum.

The dipole moment of water in the first hydration shell of a monovalent ion

1968 ◽  
Vol 46 (21) ◽  
pp. 2407-2411 ◽  
Author(s):  
Dieter K. Ross
Keyword(s):  
Dielectric Constant ◽  
Dipole Moment ◽  
Continuous Medium ◽  
Hydration Shell ◽  
Bulk Water ◽  
Water Molecules ◽  
The Mean ◽  
Monovalent Ion ◽  
Coordinated Water ◽  
First Hydration Shell

The mean dipole moment of the water molecules in contact with a monovalent ion is estimated. The first hydration shell of a spherical ion is assumed to contain either four or six coordinated water molecules, while the water molecules outside this shell are replaced by a continuous medium whose dielectric constant is that corresponding to bulk water at 25 °C. It is found that the dipole moment induced in the attached water molecules is comparable with its permanent dipole moment.

Interference and Radial Distribution Functions of Liquid Copper, Silver, Tin, and Mercury

1965 ◽  
Vol 20 (3) ◽  
pp. 325-335 ◽  
Author(s):  
C. N. J. Wagner ◽  
H. Ocken ◽  
M. L. Joshi
Keyword(s):  
Radial Distribution ◽  
Liquid Copper ◽  
Pulse Height ◽  
Distribution Functions ◽  
Radial Distribution Functions ◽  
Interatomic Distances ◽  
X Ray ◽  
Coordination Numbers ◽  
X Ray Scattering ◽  
Good Agreement

The x-ray scattering from liquid copper, silver, tin, and mercury was measured at temperatures of 1125°C, 1050°C, 335°C, and 28°C, respectively, from the open surface of horizontal samples using a focusing theta-theta diffractometer, quartz crystal monochromator positioned in the diffracted beam, scintillation detector, and pulse height discriminator. The effect on the measured intensities of the positioning of the sample with respect to the diffractometer axis and the meniscus of the liquid were considered. Calibration of the primary beam intensity by measurements on liquid mercury provided an alternate check of the standard normalization procedures for copper, silver, and tin. After calculation of the interference functions, atomic and radial distribution functions were evaluated from which interatomic distances and coordination numbers were obtained. The interatomic distances in the liquid were in good agreement with the GOLDSCHMIDT diameters of the respective elements.

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