Solvation Energy of Ions in a Stockmayer Fluid

Shock, Cameron; Stevens, Mark J.; Frischknecht, Amalie L.; Nakamura, Issei

doi:10.1021/acs.jpcb.0c00769

Cited by 16 publications

(22 citation statements)

References 54 publications

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“…Still, further judgment for the model validity is needed to compare with experimental data. Alternatively, the simulation results of the solvation energy of various inorganic monovalent and divalent ions dissolved in nonpolymeric polar solvents are largely consistent with experimental observations 113 . For polymeric solvents, Ganesan and coworkers employed the PSF model to consider ion transport phenomena in polyelectrolytes and found multiple novel properties 114,115 .…”

Section: Electric Polarization and Specific Interaction Of Ilssupporting

confidence: 64%

“…Alternatively, the simulation results of the solvation energy of various inorganic monovalent and divalent ions dissolved in nonpolymeric polar solvents are largely consistent with experimental observations. 113 For polymeric solvents, Ganesan and coworkers employed the PSF model to consider ion transport phenomena in polyelectrolytes and found multiple novel properties. 114,115 For example, increasing the polymer dielectric constant reduces ionic aggregation at low polymer polarities, whereas polymerÀpolymer and polymerÀion interactions slow polymer segmental motion at higher polymer polarities.…”

Section: Multi-length Scale Effects Of the Electrostatic Interactions...mentioning

confidence: 99%

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Polarization of ionic liquid and polymer and its implications for polymerized ionic liquids: An overview towards a new theory and simulation

Gao

Itliong

Kumar

et al. 2021

Journal of Polymer Science

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Ionic liquid (IL)‐containing polymers garner attention for electrochemical applications. This article overviews recent experimental and theoretical studies of polymer electrolytes that would be likely to cultivate new theoretical and computational frameworks for IL‐containing polymers. The first two sections outline the uniqueness of ILs that differentiates them from inorganic salts in polymers and explore deviation from the concept of the metaphor “room‐temperature molten salt.” Such distinct properties include (1) large intrinsic dipole moment and electronic polarizability, (2) hydrogen bonding, (3) π‐interactions, (4) a broad distribution of charges over the entire ion, and (5) the anisotropy of the ions. Moreover, the complexity of these properties substantially increases when the ions are polymerized. Indeed, their exceptional features would overcome the hurdle due to a trade‐off between ionic conductivity and mechanical robustness in inorganic salt‐doped polymers. Given these facts, the rest of the article focuses on emerging trends in the study of the dielectric response, phase separation, ion conductivity, and mechanical robustness of the polymer electrolytes, highlighting outstanding observations in experiments that may inspire existing theory and simulation. Our discussion also includes improving computational complexity for IL‐containing polymers. To this end, recent machine learning studies that consider ILs and polymer liquids are presented.

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Section: Electric Polarization and Specific Interaction Of Ilssupporting

confidence: 64%

Section: Multi-length Scale Effects Of the Electrostatic Interactions...mentioning

confidence: 99%

Polarization of ionic liquid and polymer and its implications for polymerized ionic liquids: An overview towards a new theory and simulation

Gao

Itliong

Kumar

et al. 2021

Journal of Polymer Science

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“…101 In other work with explicit dipoles added to the CG MD model, Shock et al demonstrated that the solvation energy from simulations of Stockmayer fluids (with fixed dipoles embedded within particles) showed good agreement with experimental results, whereas the solvation energy predicted by the Born equation deviates from experiments (Figure 6c). 211 This work suggests that including explicit dipoles can result in better modeling of ion solvation effects.…”

Section: Opportunities and Future Directionsmentioning

confidence: 99%

“…(c) Total solvation energy as a function ionic radius from Stockmayer fluid simulations, experiments, and the Born equation. Adapted with permission from ref .…”

Section: Opportunities and Future Directionsmentioning

confidence: 99%

Molecular Dynamics Simulations of Ion-Containing Polymers Using Generic Coarse-Grained Models

2021

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Molecular dynamics simulations with generic bead–spring models have been instrumental in revealing the molecular-scale behavior that underlies structure–property relationships of various types of polymeric systems. The generic, coarse-grained modeling approach does not include atomistic detail and is not focused on quantitatively matching the properties of a particular chemical system, though typically several parameters are included that can be tuned to consider different types of chemistries. Besides allowing access to longer length and time scales due to computational efficiency, this type of approach is advantageous in that the physical insight gained is often relevant across the entire class of related materials. The connectivity and number of beads in a generic bead–spring models can be adjusted in an obvious manner to describe the most basic homopolymer features (e.g., to consider different chain lengths and linear versus branched architectures). In uncharged copolymers or solvent-containing systems, the chemical interactions between components are considered by adjusting the strength of the various pairwise interparticle potentials (usually without changing their form). However, ions can have stronger and longer-ranged interactions with each other, with solvents, and with monomers that can require additional complexity be added to appropriately describe relevant phenomena in ion-containing polymeric systems. Recent efforts are pushing the boundaries of the generic coarse-grained approach by including additional ion–ion or ion–polymer interactions to more closely capture and analyze such phenomena, while still avoiding detailed and specific empirical adjustments that would make the model only apply to a single chemical system. In this perspective, we highlight a variety of recent molecular dynamics work that applies generic coarse-grained models to study ion-containing polymeric materials. We also discuss possible future directions and challenges of the generic coarse-graining approach in this area.

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“…Furthermore, we coarse-grain the cations and anions as spherical beads with each one carrying a positive (+ e ) or negative (− e ) charge at the center in accordance with the Dang force field. 67–72 Given that ion solvation is largely dependent on the ion size, 73,74 we consider a series of ions ( i.e. , Li + , Na + , K + , Cl − , and I − ) with different radii as listed in Table 1.…”

Section: Model and Simulation Detailsmentioning

confidence: 99%

Structures of cationic and anionic polyelectrolytes in aqueous solutions: the sign effect

Lin

Wei

et al. 2022

Soft Matter

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Solvation Energy of Ions in a Stockmayer Fluid

Abstract: And finally I'd like to acknowledge my parents for raising me the way they did so I could find my way through the world and get to where I am today.

Cited by 16 publications

References 54 publications

Polarization of ionic liquid and polymer and its implications for polymerized ionic liquids: An overview towards a new theory and simulation

Polarization of ionic liquid and polymer and its implications for polymerized ionic liquids: An overview towards a new theory and simulation

Molecular Dynamics Simulations of Ion-Containing Polymers Using Generic Coarse-Grained Models

Structures of cationic and anionic polyelectrolytes in aqueous solutions: the sign effect

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