Computer simulation of water and concentrated ionic solutions. Potential fluctuations and electron localization

Bartczak, Witold M.; Kroh, J.; Zapalowski, Michal; Pernal, Katarzyna

doi:10.1098/rsta.2001.0867

Cited by 6 publications

(4 citation statements)

References 31 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Several classical and ab initio molecular dynamics and Monte Carlo studies of concentrated aqueous bulk solutions of simple inorganic salts, acids, and bases have been performed recently. [138][139][140][141][142][143] However, only after our first MD simulations of slabs containing concentrated salt solutions 3,69,131,132 has such a computational approach become established also for investigating air/solution interfaces. 88,135,[144][145][146] Two ingredients of the simulations proved to be of crucial importance: (i) the inclusion of polarization interactions, which turned out to be responsible for a substantial part of the ionic surface propensity, and (ii) the employment of finite (typically molar) ion concentrations, which not only reflected the usual experimental reality but also allowed for statistically relevant direct sampling of the distribution of ions across the aqueous slab.…”

Section: Finite Ion Concentrations and Counterion Effectsmentioning

confidence: 99%

Specific Ion Effects at the Air/Water Interface

2005

View full text Add to dashboard Cite

Section: Finite Ion Concentrations and Counterion Effectsmentioning

confidence: 99%

Specific Ion Effects at the Air/Water Interface

2005

View full text Add to dashboard Cite

“…As we have documented in previous work, e aq − 's are likely to interact with multiple cations at higher salt concentrations, forming complexes that contain up to three Na + ions and possibly one or two Cl − ions along with the hydrated electron. 29,37 This is because high-concentration aqueous NaCl solutions have agglomerated Na + /Cl − contact ion pairs, so that pre-existing traps with multiple cations are available as localization sites for an injected electron, as shown in Figure S4.…”

mentioning

confidence: 99%

Trap-Seeking or Trap-Digging? Photoinjection of Hydrated Electrons into Aqueous NaCl Solutions

Narvaez

Park

et al. 2022

J. Phys. Chem. Lett.

View full text Add to dashboard Cite

It is well-known that when excess electrons are injected into an aqueous solution, they localize and solvate in ∼1 ps. Still debated is whether localization occurs via “trap-digging”, in which the electron carves out a suitable localization site, or by “trap-seeking”, where the electron prefers to localize at pre-existing low-energy trap sites in solution. To distinguish between these two possible mechanisms, we study the localization dynamics of excess electrons in aqueous NaCl solutions using both ultrafast spectroscopy and mixed quantum-classical molecular dynamics simulations. By introducing pre-existing traps in the form of Na+ ions, we can use the cation-induced blue-shift of the hydrated electron’s absorption spectrum to directly monitor the site of electron localization. Our experimental and computational results show that the electron prefers to localize directly at the sites of Na+ traps; the presence of concentrated electrolytes otherwise has little impact on the way trap-seeking hydrated electrons relax following injection.

show abstract

“…We present here a brief summary. The RMC method [15][16][17] is combined with the Metropolis Monte Carlo (MMC) method [18], in an attempt to minimize the agreement factor χ of an atomic system. The χ obtained from the atom positions in the system, represents a weighted difference between the calculated and the experimental system structural features for the RMC method and a temperature-weighted total energy, the form of which depends on the interatomic potential used, for the MMC method in the different ensembles (N V T ), (µV T ), and (N P T ).…”

Section: Methodsmentioning

confidence: 99%

Structural and thermodynamic properties for the BaMn(Fe=V)F7 Fluoride glass system by using the Hybrid Reverse Monte Carlo simulation

et al. 2021

View full text Add to dashboard Cite

The Hybrid Reverse Monte Carlo (HRMC) simulation has been widely used as a very useful method for displaying the pair partial distribution functions (PDFs) g(r) eliminating as soon as possible the artificial satellite peaks appear by the RMC simulation. The HRMC is an extension of the RMC algorithm, which introduces an energy penalty term (potential) in the acceptance criteria.The glass retains the structure presented by the liquid at the glass transition temperature Tg, and the thermodynamic properties are influenced by these structural modifications. We are interested in this study to apply the structural parameters g(r), obtained from HRMC simulation, to determine some structural and thermodynamic properties for the BaMn(Fe=V)F7 Fluoride glass.The calculated structural properties such as the running coordination number n(r) were in good agreement with coordination constraint. We suggest also that the structural parameters g(r) is a good tool to determine the thermodynamic properties as the energy of the system.

show abstract

Computer simulation of water and concentrated ionic solutions. Potential fluctuations and electron localization

Cited by 6 publications

References 31 publications

Specific Ion Effects at the Air/Water Interface

Specific Ion Effects at the Air/Water Interface

Trap-Seeking or Trap-Digging? Photoinjection of Hydrated Electrons into Aqueous NaCl Solutions

Structural and thermodynamic properties for the BaMn(Fe=V)F7 Fluoride glass system by using the Hybrid Reverse Monte Carlo simulation

Contact Info

Product

Resources

About