Nonadditivity of Temperature Dependent Interactions in Inorganic Ionic Clusters

Chaban, Vitaly V.; Prezhdo, Oleg V.

doi:10.1021/acs.jpcc.5b01999

Cited by 5 publications

(3 citation statements)

References 23 publications

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“…We also found the ion exhibit certain weak polarization. The electronic polarization has been similarly reported for inorganic ionic melts by Chaban et al, [31,32] who showed valence shell can be polarized with ions close to each other. In the case of Na atom, the larger electron transfer (Dq = À0.840 e) from the Na atom to the graphene fragment does not cause much electron redistribution on the graphene.…”

Section: Resultssupporting

confidence: 70%

Multiscale Simulation of the Interaction and Adsorption of Ions on a Hydrophobic Graphene Surface

Chen

Yang

2018

ChemPhysChem

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The adsorption of ions on a graphene surface is very important to control relevant graphene-based processes. In this work, a multiscale simulation was carried out to study the adsorption of Na /Cl ions on graphene by combining quantum mechanics calculations and molecular dynamics (MD) simulations. The interaction energies of the ions with graphene were computed using density functional theory (DFT). It was found that the ions show strong interaction with a graphene cluster and the overwhelming portion of the interaction energy is the ion-π orbital interaction. The large orbital interaction can be ascribed to the two contributions arising from the ion-induced polarization of graphene and the charge transfer between ion and graphene. Their different contribution degrees reveal that the polarization effect plays a main role on the orbital interaction for ion adsorption. Comparatively, for Na/Cl atom adsorption, the charge transfer shows large part to the orbital interaction with weak atom-induced polarization. The obtained interaction energies were applied to develop new interaction potentials between ion and graphene, and then MD simulations were used to study the interfacial adsorption behavior of Na /Cl aqueous solution onto the graphene surface. Due to enhanced ion-π interactions, Na /Cl cooperatively demonstrates a strong ion adsorption layer through direct contact with the hydrophobic graphene surface. Our simulation result presents a new understanding of ion-graphene interactions.

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Section: Resultssupporting

confidence: 70%

Multiscale Simulation of the Interaction and Adsorption of Ions on a Hydrophobic Graphene Surface

Chen

Yang

2018

ChemPhysChem

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“…The influence of polarization on the ion transport increases with decreasing temperature indicating that a nonpolarizable force field will have a higher activation energy for transport properties. 44 Interestingly, a temperature effect on the charge scaling factor derived by ESP charges could not be observed for simple molten salts 374 and pyridinium-based ionic liquids. 375 Yan et al also suggested that polarization affects the vibrational spectrum and hence can influence the hydrogen bond dynamics in ILs.…”

Section: Structural Correlationsmentioning

confidence: 98%

“…Thermodynamics. Chaban and Prezhdo 374 analyzed the impact of temperature on the ionic charges of LiCl, NaCl, and KCl clusters of 10 ionic pairs. Depending on the charge partitioning scheme, the partial charges of the atomic ions varied from ±0.34e to ±0.55e (Hirshfeld method) and from ±0.75e to ±0.87e (ESP charges).…”

Section: Chemical Reviewsmentioning

confidence: 99%

Molecular Dynamics Simulations of Ionic Liquids and Electrolytes Using Polarizable Force Fields

et al. 2019

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Many applications in chemistry, biology, and energy storage/conversion research rely on molecular simulations to provide fundamental insight into structural and transport properties of materials with high ionic concentrations. Whether the system is comprised entirely of ions, like ionic liquids, or is a mixture of a polar solvent with a salt, e.g., liquid electrolytes for battery applications, the presence of ions in these materials results in strong local electric fields polarizing solvent molecules and large ions. To predict properties of such systems from molecular simulations often requires either explicit or mean-field inclusion of the influence of polarization on electrostatic interactions. In this manuscript, we review the pros and cons of different treatments of polarization ranging from the mean-field approaches to the most popular explicit polarization models in molecular dynamics simulations of ionic materials. For each method, we discuss their advantages and disadvantages and emphasize key assumptions as well as their adjustable parameters. Strategies for the development of polarizable models are presented with a specific focus on extracting atomic polarizabilities. Finally, we compare simulations using polarizable and nonpolarizable models for several classes of ionic systems, discussing the underlying physics that each approach includes or ignores, implications for implementation and computational efficiency, and the accuracy of properties predicted by these methods compared to experiments.

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Transport Properties and Ion Aggregation in Mixtures of Room Temperature Ionic Liquids with Aprotic Dipolar Solvents

Kalugin¹,

Riabchunova²,

Voroshylova³

et al. 2017

Springer Proceedings in Physics

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Nonadditivity of Temperature Dependent Interactions in Inorganic Ionic Clusters

Cited by 5 publications

References 23 publications

Multiscale Simulation of the Interaction and Adsorption of Ions on a Hydrophobic Graphene Surface

Multiscale Simulation of the Interaction and Adsorption of Ions on a Hydrophobic Graphene Surface

Molecular Dynamics Simulations of Ionic Liquids and Electrolytes Using Polarizable Force Fields

Transport Properties and Ion Aggregation in Mixtures of Room Temperature Ionic Liquids with Aprotic Dipolar Solvents

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