The hydration structure of 18-crown-6/K+ complex as studied by Monte Carlo simulation using ab initio fitted potential

Krongsuk, Sriprajak; Kerdcharoen, Teerakiat; Hannongbua, Supot

doi:10.1016/j.jmgm.2005.11.002

Cited by 6 publications

(4 citation statements)

References 33 publications

(39 reference statements)

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“…Later experimental studies focused on the effect of different alkali ions on the neutral versus polyelectrolyte behavior of PEG, confirming that Na + , K + , Rb + , and Cs + but not Li + can induce the polyelectrolyte behavior . Furthermore, detailed MD simulations additionally elucidated the nature of the cation binding, indicating that a single K + cation can coordinate with four PEG monomers in a crown ether-like structure, similar to the one claimed to exist in the bulk solution, and that the solvent-induced PEG–ion interaction strongly influences also the ion selectivity of the PEG. − Again, only a few ab initio calculations exist to elucidate the molecular details of the PEG–ion interactions, and even those were mostly performed in the gas phase. − …”

Section: Introductionmentioning

confidence: 87%

“…As a consequence, PEG might coordinate cations in an electrolyte solution by forming compact helical crown ether-like structures that would display polyelectrolyte-like properties, a hypothesis made plausible by small-angle neutron scattering on PEG solutions but not directly confirmed by the equation of state experiments . Additional details of the PEG behavior in aqueous solutions have been investigated by molecular mechanics (MM), molecular dynamics (MD), and Monte Carlo (MC) simulation techniques − based on specific force fields , or generic CHARMM parametrizations, but only a few ab initio quantum calculations have been set up to study PEG–water interactions, typically using only a small number of water molecules . Classical simulations cannot provide quantitative information on the partial charge distributions, nor can they furnish a quantitative description of hydrogen bonds (HBs) independent of force field parametrizations.…”

Section: Introductionmentioning

confidence: 99%

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The Hydration Effect and Selectivity of Alkali Metal Ions on Poly(ethylene glycol) Models in Cyclic and Linear Topology

2017

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The effects of hydration and alkali metal ion (K, Na, Li) bonding to two structural variants of poly(ethylene glycol) (PEG), viz., a cyclic (18-crown-6) configuration and a linear chain model with two different lengths, are studied by ab initio density functional theory calculations. A total of 24 structural models are constructed, with different conformations of the PEG chain and its molecular environment. Detailed comparisons of the results enable us to obtain conclusive evidence on the effects of the different components of the solution environment on the PEG structural variants in terms of the binding energy, partial charge distribution, solvation effect, interfacial hydrogen bonding, and cohesion between different structural units in the system composed of PEG, alkali metal ions, and water. On the basis of these comprehensive and precise comparisons, we conclude that the ion-PEG interaction is strongly influenced by the presence of solvent and that the charge transfer in the PEG complex depends crucially on its topology, the type of alkali metal ion, and the solvent. The interaction between alkali metal ions in the two PEG models does not always scale with the ion size but depends on their local environment.

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Section: Introductionmentioning

confidence: 87%

Section: Introductionmentioning

confidence: 99%

The Hydration Effect and Selectivity of Alkali Metal Ions on Poly(ethylene glycol) Models in Cyclic and Linear Topology

2017

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“…The Distance between Hydration Ion and O Atom after Optimized. It is a necessary step to Table1 The distance between hydration ion and O ions Distance between hydration ion and O (nm) experimental value computational value LiP P + PP 0.190~0.220 [9] 2.050 NaP P + PP 0.235 [10] 2.524 KP P + PP 0.279 [11] 2.935 MgP P 2+ PP 0.209 [8] 2.255 BaP P 2+ PP 3.265 Note：M-O is the distance between hydration ion and O optimize the hydrated ions geometry structure. Through optimizing the hydrated ions geometry structure, the relative parameters of electronic structure for hydrated ions can be calculated easily.…”

Section: Analysis Of Electronic Structure Of Hydrated Ionsmentioning

confidence: 99%

“…According to the references[8,9,10,11], their coordination numbers respective is 4, 6, 8, 6 and 8, i.e. the hydrated ions are LiP P +…”

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confidence: 99%

The Microscopic Mechanism of Compton Scattering of Some Saline Solutions

Luo

Xiao

et al. 2012

AMR

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Based on preliminary research results about Compton scattering of saline solution, a linear relationship between the scattered photon counts and the concentrations had been deduced for a certain solution and it had been found that the slope of the lines was decreasing with the atomic number of the cation increasing for LiC1, NaCl and KC1(the same result for MgC1BB2BB and BaC1BB2BB) solution. Now, in order to explain such rule of the slope, the microscopic mechanism of scatterers has been studied. Through the electronic structure of hydrated ions is analyzed in detail: the distance between hydration ion and O atom after optimized, the total energy of hydration ion, the equivalent charge distribution of hydration ion and the electronic density distribution of hydration ion. At last, it is concluded that the reason of the slope decreasing when the atomic number of the alkali cation for KC1, NaCl, LiCl solutions (or MgC1BB2BB and BaClBB2BB solutions) is the bounding strength of the system on its electrons become increasing, the probability of Compton scattering is decreasing, and it will constrain the increasing velocity of the scattered photon counts.

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