Solvation of Ca2+ in aqueous methanol—MD simulation studies

Bujnicka, Katarzyna; Hawlicka, Ewa

doi:10.1016/j.molliq.2005.11.008

Cited by 14 publications

(12 citation statements)

References 18 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…These potentials overestimate, however, the number of the solvent www.intechopen.com molecules in the ion shells (Hawlicka & Swiatla-Wojcik, 2002) and underestimate a stability of the ion shells (Hawlicka & Swiatla-Wojcik, 2002, Bujnicka & Hawlicka, 2006. Moreover such potentials are inconsistent with flexible models of the solvent molecules.…”

Section: Effective Pair Potentialsmentioning

confidence: 99%

MD Simulation of the Ion Solvation in Methanol-Water Mixtures

Hawlicka¹,

Rybicki²

2012

Molecular Dynamics - Theoretical Developments and Applications in Nanotechnology and Energy

Self Cite

View full text Add to dashboard Cite

Section: Effective Pair Potentialsmentioning

confidence: 99%

MD Simulation of the Ion Solvation in Methanol-Water Mixtures

Hawlicka¹,

Rybicki²

2012

Molecular Dynamics - Theoretical Developments and Applications in Nanotechnology and Energy

Self Cite

View full text Add to dashboard Cite

“…Details of these potentials have been presented previously. 6 In both simulations the same initial configurations, obtained by random placement of particles in the cubic box, were used. Ewald summation was applied for Coulomb interactions, and the shifted force potential method was used for all non-Coulomb ones.…”

Section: Effective Potential For Calcium Ion-methanol Interactions An...mentioning

confidence: 99%

“…Solutions of CaCl 2 in aqueous methanol have been simulated previously. 6 We employed potentials of the Lennard-Jones type to describe interactions of the ions. The results were, however, astonishing.…”

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Study of CaCl₂ in Methanol

Owczarek¹,

Hawlicka²

2006

J. Phys. Chem. B

Self Cite

View full text Add to dashboard Cite

The effective potential to describe interactions between the calcium ion and methanol molecule was derived from a potential energy surface. The energy surface was constructed from more than 10,000 points obtained from ab initio calculations, performed at the MP2/6-31G(d,p) level using Gaussian98. The derived effective potential and the Palinkas-Hawlicka-Heinzinger methanol model were employed in the molecular dynamics (MD) simulation of 0.25 M CaCl(2) solution in methanol at 298 K. Average distances between ions and the methanol sites--oxygen and carbon atoms--obtained from MD simulation agreed excellently with the X-ray data. The coordination number of the cation, greater as compared with the experimental results, is in accord with its concentration dependence.

show abstract

“…Owczarek et al studied the influence of CaCl 2 on micro heterogeneity of water–methanol mixtures by molecular dynamics simulations . Solvation of Ca 2+ in aqueous methanol via MD simulations was studied by Bujnicka et al They have found that the chloride ion is preferentially solvated by water and calcium ion is preferentially solvated by methanol molecules. Rybicki et al studied the solvation of Mg 2+ in water–methanol binary mixtures .…”

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Simulation of Na⁺–Cl^– Ion-Pair in Water–Methanol Mixtures under Supercritical and Ambient Conditions

2015

View full text Add to dashboard Cite

Constrained molecular dynamics simulations have been performed to investigate the structure and thermodynamics of Na(+)-Cl(-) ion-pair association in water-methanol mixtures under supercritical and ambient conditions in dilute solutions. From the computed potentials of mean force (PMFs) we find that contact ion pairs (CIPs) are more stable than all other associated states of the ion pairs in both ambient and supercritical conditions. Stabilities of CIPs increase with increase in the mole fraction of methanol. In supercritical conditions, major changes in PMFs occur as we go from x(methanol) = 0.00 to x(methanol) = 0.50. The stable solvent shared ion pair (SShIP) which occurs in x(methanol) = 0.00 and 0.25, vanishes when x(methanol) is 0.50 or greater. The stabilities of these ion pairs increase with increasing temperature. Local structures around the ions are studied using the radial distribution functions, density profiles, angular distribution functions, running coordination numbers and excess coordination numbers. Preferential solvation analysis shows that both Na(+) and Cl(-) ions are preferentially solvated by water. From the calculation of enthalpies and entropies, we find that Na(+)-Cl(-) ion-pair association in water-methanol binary mixtures is endothermic and driven by entropy both in ambient as well as under supercritical conditions.

show abstract

Solvation of Ca2+ in aqueous methanol—MD simulation studies

Cited by 14 publications

References 18 publications

MD Simulation of the Ion Solvation in Methanol-Water Mixtures

MD Simulation of the Ion Solvation in Methanol-Water Mixtures

Molecular Dynamics Study of CaCl₂ in Methanol

Molecular Dynamics Simulation of Na⁺–Cl^– Ion-Pair in Water–Methanol Mixtures under Supercritical and Ambient Conditions

Contact Info

Product

Resources

About

Solvation of Ca2+ in aqueous methanol—MD simulation studies

Cited by 14 publications

References 18 publications

MD Simulation of the Ion Solvation in Methanol-Water Mixtures

MD Simulation of the Ion Solvation in Methanol-Water Mixtures

Molecular Dynamics Study of CaCl2 in Methanol

Molecular Dynamics Simulation of Na+–Cl– Ion-Pair in Water–Methanol Mixtures under Supercritical and Ambient Conditions

Contact Info

Product

Resources

About

Molecular Dynamics Study of CaCl₂ in Methanol

Molecular Dynamics Simulation of Na⁺–Cl^– Ion-Pair in Water–Methanol Mixtures under Supercritical and Ambient Conditions