Accurate Description of Calcium Solvation in Concentrated Aqueous Solutions

Kohagen, Miriam; Mason, Philip E.; Jungwirth, Pavel

doi:10.1021/jp5005693

Cited by 132 publications

(206 citation statements)

References 63 publications

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“…[8][9][10][11][12][13][14][15][16][17][18][19][20][21][22][23] Neutron diffraction experiments have been used to study an aqueous solution of 30 mol% PG, containing 200 mM of 1,2-dipropionyl-sn-glycero-3-phosphocholine (C 3 -PC). The neutron diffraction experiments were performed on the SAN-DALS diffractometer at the ISIS neutron facility, UK.…”

Section: A Neutron Diffractionmentioning

confidence: 99%

On the solvation of the phosphocholine headgroup in an aqueous propylene glycol solution

Rhys

al-Badri

Ziolek

et al. 2018

The Journal of Chemical Physics

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The atomic-scale structure of the phosphocholine (PC) headgroup in 30 mol% propylene glycol (PG) in aqueous solution has been investigated using a combination of neutron diffraction with isotopic substitution experiments and computer simulation techniques -Molecular Dynamics and Empirical Potential Structure Refinement. Here, the hydration of the PC headgroup remains largely intact compared with the hydration of this group in a bilayer and in a bulk water solution, with the PG molecules showing limited interactions with the headgroup. When direct PG interactions with PC do occur, they are most likely to coordinate to the N(CH 3 ) + 3 motifs. Further, PG does not affect the bulk water structure and the addition of PC does not perturb the PG-solvent interactions. This suggests that the reason why PG is able to penetrate into membranes easily is that it does not form stronghydrogen bonding or electrostatic interactions with the headgroup allowing it to easily move across the membrane barrier.

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Section: A Neutron Diffractionmentioning

confidence: 99%

On the solvation of the phosphocholine headgroup in an aqueous propylene glycol solution

Rhys

al-Badri

Ziolek

et al. 2018

The Journal of Chemical Physics

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“…Recently, it was shown that the polarization of CaCl 2 can be effectively described by the electronic continuum correction (ECC). [32] The CaCl 2 force field developed by Kohagen et al [33,34] using the ECC approach will also be tested.…”

Section: Discussionmentioning

confidence: 99%

Monte Carlo simulations of H2O–CaCl2 and H2O–CaCl2–CO2 mixtures

Tsai

Jiang

Panagiotopoulos

2016

Fluid Phase Equilibria

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a b s t r a c tMonte Carlo simulations were performed to obtain the phase behavior of binary H 2 O-CaCl 2 and ternary H 2 O-CaCl 2 -CO 2 mixtures over a range of conditions. The solubility of CO 2 in brines plays a key role in determining the amount that can be trapped via geological carbon storage. Isobaric-isothermal and Gibbs ensemble Monte Carlo simulations with several fixed-point charge force field models were used for the calculations of liquid densities and vapor pressures for the binary, and compositions of both phases for the ternary system. We used the SPC and SPC/E models for water; theÅqvist, Deublein et al., and Smith-Dang parameterizations for CaCl 2 ; and the EPM2, Murthy et al., and TraPPE models for CO 2 . While none of the model combinations were able to reproduce all the properties of interest, we found that some combinations produce accurate descriptions of individual properties. For the binary system, liquid densities are well represented by the SPC/E andÅqvist model combination, and vapor pressures are best described by the SPC andÅqvist model combination. For CO 2 solubility in aqueous CaCl 2 , the combination of SPC, Smith-Dang, and TraPPE models gives the best predictions, but all the models studied show good predictive capabilities, given that no intermolecular potential parameters were optimized in the present study. These results are broadly consistent with previous calculations for the H 2 O-NaCl-CO 2 system; CaCl 2 is found to have a stronger salting-out effect than NaCl at the same molality.

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“…4,7,19 Sodium has no naturally occurring isotopes, which could be used in NDIS experiments, therefore, another approach was adopted here. Assuming that the water structure and the solvation structure around the chloride ion is approximately the same for equally molar lithium chloride and sodium chloride solutions, their neutron scattering data can be subtracted.…”

Section: ■ Introductionmentioning

confidence: 99%

Accounting for Electronic Polarization Effects in Aqueous Sodium Chloride via Molecular Dynamics Aided by Neutron Scattering

2015

Self Cite

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Modeled ions, described by nonpolarizable force fields, can suffer from unphysical ion pairing and clustering in aqueous solutions well below their solubility limit. The electronic continuum correction takes electronic polarization effects of the solvent into account in an effective way by scaling the charges on the ions, resulting in a much better description of the ionic behavior. Here, we present parameters for the sodium ion consistent with this effective polarizability approach and in agreement with experimental data from neutron scattering, which could be used for simulations of complex aqueous systems where polarization effects are important.

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Accurate Description of Calcium Solvation in Concentrated Aqueous Solutions

Cited by 132 publications

References 63 publications

On the solvation of the phosphocholine headgroup in an aqueous propylene glycol solution

On the solvation of the phosphocholine headgroup in an aqueous propylene glycol solution

Monte Carlo simulations of H2O–CaCl2 and H2O–CaCl2–CO2 mixtures

Accounting for Electronic Polarization Effects in Aqueous Sodium Chloride via Molecular Dynamics Aided by Neutron Scattering

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