Predicting the Ionic Product of Water

Perlt, Eva; Domaros, Michael von; Kirchner, Barbara; Ludwig, Ralf; Weinhold, Frank

doi:10.1038/s41598-017-10156-w

Cited by 47 publications

(51 citation statements)

References 66 publications

(58 reference statements)

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“…In the context of water magnetization, the principle imparts the following attributes to the parameters as represented in Eqs. ( 4 ) and ( 5 ), respectively [ 31 ]. Water molecules ionize to form H + and OH − ions under equilibrium condition based on Eq.…”

Section: Resultsmentioning

confidence: 99%

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Electron generation in water induced by magnetic effect and its impact on dissolved oxygen concentration

Yap

Lee

Loo

et al. 2021

Sustain Environ Res

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AbstractpH, oxidation-reduction potential (ORP) and dissolved oxygen (DO) concentration are important parameters in water quality surveillance and treatment. The changes of these parameters are associated with electron density in water. Several techniques including electrolysis and catalysis which require redox reactions and electron exchange are employed to improve these parameters. In recent years, studies reported that magnetic effects can impart considerable changes on the pH, ORP and DO concentration of water. However, the correlation between electron density and magnetic effects on these parameters has yet to be disclosed despite the fact that increased electron density in water could improve water’s reductive properties, heat capacity and hydrogen bonding characteristics. In this study, the magnetic effects on pH, ORP and DO concentration were investigated using different magnets arrangements and water flow rates based on reversed electric motor principle. Results showed that the improvement of pH, ORP and DO concentration from 5.40–5.42 to 5.58–5.62 (+ 3.5%), 392 to 365 mV (− 6.9%), and 7.30 to 7.71 mg L− 1 (+ 5.6%), respectively were achieved using combined variables of non-reversed polarity magnet arrangement (1000–1500 G magnetic strength) and water flow rate of 0.1–0.5 mL s− 1. Such decrement in ORP value also corresponded to 8.0 × 1013 number of electron generation in water. Furthermore, Raman analysis revealed that magnetic effect could strengthen the intermolecular hydrogen bonding of water molecules and favor formation of smaller water clusters. The findings of this study could contribute to potential applications in aquaculture, water quality control and treatment of cancer attributed to free radical induced-oxidative stress.

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Section: Resultsmentioning

confidence: 99%

“…In the context of water magnetization, the principle imparts the following attributes to the parameters as represented in Eqs. (4) and (5), respectively [31].…”

Section: Correlation Of Ph and Orp Calculationsmentioning

confidence: 99%

Electron generation in water induced by magnetic effect and its impact on dissolved oxygen concentration

Yap

Lee

Loo

et al. 2021

Sustain Environ Res

View full text Add to dashboard Cite

show abstract

“…With 1.0 % water concentration, the average domain size increases to two molecules which indicates the appearance of small clusters. It has been shown that water clusters of small size form homodromic structures depending on their state [84,85] . If the concentration of water is further increased, the clusters become bigger and increasingly dominating.…”

Section: Resultsmentioning

confidence: 99%

Water in Protic Ionic Liquid Electrolytes: From Solvent Separated Ion Pairs to Water Clusters

et al. 2021

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The large electrochemical and cycling stability of “water‐in‐salt” systems have rendered promising prospective electrolytes for batteries. The impact of addition of water on the properties of ionic liquids has already been addressed in several publications. In this contribution, we focus on the changes in the state of water. Therefore, we investigated the protic ionic liquid N‐butyl‐pyrrolidinium bis(trifluoromethanesulfonyl)imide with varying water content at different temperatures with the aid of molecular dynamics simulations. It is revealed that at very low concentrations, the water is well dispersed and best characterized as shared solvent molecules. At higher concentrations, the water forms larger aggregates and is increasingly approaching a bulk‐like state. While the librational and rotational dynamics of the water molecules become faster with increasing concentration, the translational dynamics are found to become slower. Further, all dynamics are found to be faster if the temperature increases. The trends of these findings are well in line with the experimental measured conductivities.

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“…Applications of the QCE method involve many neat and binary systems, including water, [4,67,68] aqueous solutions [15,69] and even ionic liquids. [70] In addition, we calculated activity coefficients [71] and ionicity [17,18,72] with binary QCE and we applied QCE or cluster weighting CW to vibrational circular dichroism [7] .…”

Section: The Cluster-weighting Methodsmentioning

confidence: 99%

Predicting Vibrational Spectroscopy for Flexible Molecules and Molecules with Non‐Idle Environments

Kirchner

Blasius

Esser

et al. 2020

Advcd Theory and Sims

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Flexible molecules and non‐idle environments can present severe problems in the prediction of vibrational spectra. This work focuses on infrared and vibrational circular dichroism for which the latter is extremely sensitive to such complicated situations. Here two possible ways to perform spectroscopy calculations for such situations are investigated. The first approach is based on static quantum chemical calculations employing cluster‐weighting. The second approach is rooted in ab initio molecular dynamics simulations using the time correlations approach. For the present example ((R)‐butan‐2‐ol), excellent spectra from simulations are obtained for gas and bulk, when the former is averaged over trajectories with all possible starting conformers and these are scaled to match the experimental spectrum. The cluster‐weighted approach is inferior to the simulations but still reaches very good results at much less computational cost. A simplified, but computationally less expensive simulation approach is considered by approximating the electric and magnetic moments, which are input quantities in the correlation function, by classical equations and different populations analysis for the required partial charges. The results are inferior to the full simulations but still give satisfying results at the advantage of being much faster to calculate.

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Predicting the Ionic Product of Water

Cited by 47 publications

References 66 publications

Electron generation in water induced by magnetic effect and its impact on dissolved oxygen concentration

Electron generation in water induced by magnetic effect and its impact on dissolved oxygen concentration

Water in Protic Ionic Liquid Electrolytes: From Solvent Separated Ion Pairs to Water Clusters

Predicting Vibrational Spectroscopy for Flexible Molecules and Molecules with Non‐Idle Environments

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