ArticlePhysical chemistry chemical physics : PCCP2012
Comparing reduced partial charge models with polarizable simulations of ionic liquids.
Article in Physical chemistry chemical physics : PCCP, 2012. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 36 papers.
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Who cites it
36 citing papers in PubMed.
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- Rational Design of Weakly-Solvating Molecules for Salt-In-Pre-Ionic-Liquid Electrolytes for Li Metal Batteries.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2026Article
- Assessing the Effect of Explicit Polarizability on Models of Carbon Dioxide Solvation in Ionic Liquids.ACS omega · 2025Article
- NMR-Derived Salt Bridges in Insulin Analogue: Resolving Artifactual Overbinding in Molecular Dynamics via Charge Scaling.The journal of physical chemistry letters · 2025Article
- Addressing pathological deficiencies in the simulation of complex charged fluids using neural network force fields.Scientific reports · 2025Article
- Effect of Gold Substrate on the Interface between Graphene Monolayer and an Ionic Liquid.ACS nanoscience Au · 2025Article
- KUTE: Green-Kubo Uncertainty-Based Transport Coefficient Estimator.Journal of chemical information and modeling · 2025Article
- Lessons Learned on Obtaining Reliable Dynamic Properties for Ionic Liquids.Chemphyschem : a European journal of chemical physics and physical chemistry · 2025Article
- Influence of Ionic Liquid Film Thickness and Flow Rate on Macrocyclization Efficiency and Selectivity in Supported Ionic Liquid-Liquid Phase Catalysis.Chemistry (Weinheim an der Bergstrasse, Germany) · 2025Article
- Single Particle Dynamics at the Free Surface of Imidazolium-Based Ionic Liquids.The journal of physical chemistry. B · 2025Article
- Effective Inclusion of Electronic Polarization Improves the Description of Electrostatic Interactions: The prosECCo75 Biomolecular Force Field.Journal of chemical theory and computation · 2024Article
- Solvation of Model Biomolecules in Choline-Aminoate Ionic Liquids: A Computational Simulation Using Polarizable Force Fields.Molecules (Basel, Switzerland) · 2024Article
- Magnetic Ionic Liquids: Current Achievements and Future Perspectives with a Focus on Computational Approaches.Chemical reviews · 2024Review
- How Does Electronic Polarizability or Scaled-Charge Affect the Interfacial Properties of Room Temperature Ionic Liquids?The journal of physical chemistry. B · 2023Article
- Microscopic Simulations of Electrochemical Double-Layer Capacitors.Chemical reviews · 2022Review
- On the Role of Water in the Formation of a Deep Eutectic Solvent Based on NiClInorganic chemistry · 2022Article
- Emulating proton transfer reactions in the pseudo-protic ionic liquid 1-methylimidazolium acetate.Physical chemistry chemical physics : PCCP · 2022Article
- Perspectives in the Computational Modeling of New Generation, Biocompatible Ionic Liquids.The journal of physical chemistry. B · 2022Review
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Abstract
Molecular ionic liquids are typically characterized by strong electrostatic interactions resulting in a charge ordering and retardation of their translational and rotational behaviour. Unfortunately, this effect is often overestimated in classical molecular dynamics simulations. This can be circumvented in a twofold way: the easiest way is to reduce the partial charges of the ions to sub-integer values of ±0.7-0.9 e. The more realistic model is to include polarizable forces, e.g. Drude-oscillators, but it comes along with an increasing computational effort. On the other hand, charge-scaled models are claimed to take an average polarizability into account. But do both models have the same impact on structure and dynamics of molecular ionic liquids? In the present study several molecular dynamics simulations of 1-ethyl-3-methylimidazolium trifluoromethanesulfonate are performed with different levels of polarization as well as with varying charge scaling factors of 0.74 to 0.90. The analysis of the structural and dynamical results are performed in different levels: from the atomic point of view over the molecular level to collective properties determined by the complete sample.
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