ReviewChemical reviews2019
Molecular Dynamics Simulations of Ionic Liquids and Electrolytes Using Polarizable Force Fields.
Review in Chemical reviews, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 114 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
114 citing papers in PubMed.
- Accelerated OH Oxidation of Methyl Chloride via Surface Accumulation at the Air-Water Interface.ACS physical chemistry Au · 2026Article
- Article
- Lessons Learned on Obtaining Reliable Conductivity Estimates From Molecular Dynamics Simulations.Chemphyschem : a European journal of chemical physics and physical chemistry · 2026Article
- Effects of Imidazolium-Based Ionic Liquids on Molecular Structural Transitions of Polysulfone Using Molecular Dynamics Simulations.Chemphyschem : a European journal of chemical physics and physical chemistry · 2026Article
- From Hydrogen Bonding to Hydrophobic Control: The Shifting Solvation Mechanism of Ibuprofen in Deep Eutectic Solvents.The journal of physical chemistry. B · 2026Article
- Multimodal Dynamics in Ionic Liquids Revealed by Molecular-Dynamics-Guided Multinuclear NMR Relaxation Analysis.The journal of physical chemistry letters · 2026Article
- Water in Solvate Ionic Liquids: Preserving Lithium Coordination While Enhancing Ionic Conductivity.Chemphyschem : a European journal of chemical physics and physical chemistry · 2026Article
- When Do Band Gap Calculations Agree with Experiments in Monolayer-Protected CuThe journal of physical chemistry. C, Nanomaterials and interfaces · 2026Article
- Uncertainty Quantification forChemical reviews · 2026Review
- A perspective on magnetic ionic liquids as multifunctional platforms for drug delivery and biomedical applications.Discover nano · 2026Review
- Enhanced Representation-Based Sampling for the Efficient Generation of Data Sets for Machine-Learned Interatomic Potentials.Journal of chemical theory and computation · 2026Article
- Multifunctional Dipoles Enabling Enhanced Ionic and Electronic Transport for High-Energy Batteries.Nano-micro letters · 2026Review
- Deciphering Cellular Intricacies for Drug Discovery: A Synergistic Approach Combining Cryo-CLEM, Electromechanical Modeling, a nd AI-Guided Simulations.Combinatorial chemistry & high throughput screening · 2026Article
- Molecular Simulations of Polymer-based Drug Nanocarriers: From Physical and Structural Properties to Controlled Release.Advanced healthcare materials · 2026Review
- Assessing the Effect of Explicit Polarizability on Models of Carbon Dioxide Solvation in Ionic Liquids.ACS omega · 2025Article
- Atomistic Polymer Modeling: Recent Advances and Challenges in Building and Parametrization Workflows.Macromolecules · 2025Review
- Density-Functionalized QM/MM Delivers Chemical Accuracy For Solvated Systems.Journal of chemical theory and computation · 2025Article
- Hierarchical incremental learning deciphers molecular arrangements in multi-component materials.Nature communications · 2025Article
- A Simple, Polarizable, Rigid, 3-Point Water Model Using the Direct Polarization Approximation.Journal of chemical theory and computation · 2025Article
- Atomate2: modular workflows for materials science.Digital discovery · 2025Article
54 more citing papers are in PubMed but not listed here.
Corrections and comments
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Authors and funding
6 authors.
Funding
Abstract
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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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.