ArticleThe Journal of chemical physics2010
Simulating polarizable molecular ionic liquids with Drude oscillators.
Article in The Journal of chemical physics, 2010. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 15 papers.
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Who cites it
15 citing papers in PubMed.
- KUTE: Green-Kubo Uncertainty-Based Transport Coefficient Estimator.Journal of chemical information and modeling · 2025Article
- Optimized Quantum Drude Oscillators for Atomic and Molecular Response Properties.The journal of physical chemistry letters · 2023Article
- Protex-A Python utility for proton exchange in molecular dynamics simulations.Frontiers in chemistry · 2023Article
- Microscopic Simulations of Electrochemical Double-Layer Capacitors.Chemical reviews · 2022Review
- Emulating proton transfer reactions in the pseudo-protic ionic liquid 1-methylimidazolium acetate.Physical chemistry chemical physics : PCCP · 2022Article
- A Brief Guide to the Structure of High-Temperature Molten Salts and Key Aspects Making Them Different from Their Low-Temperature Relatives, the Ionic Liquids.The journal of physical chemistry. B · 2021Article
- A review on machine learning algorithms for the ionic liquid chemical space.Chemical science · 2021Review
- Polarizable molecular dynamics simulations of ionic liquids: Influence of temperature control.The Journal of chemical physics · 2020Article
- Current Status of AMOEBA-IL: A Multipolar/Polarizable Force Field for Ionic Liquids.International journal of molecular sciences · 2020Review
- Molecular Dynamics Simulations of Ionic Liquids and Electrolytes Using Polarizable Force Fields.Chemical reviews · 2019Review
- Computational Insights into Materials and Interfaces for Capacitive Energy Storage.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2017Review
- An Empirical Polarizable Force Field Based on the Classical Drude Oscillator Model: Development History and Recent Applications.Chemical reviews · 2016Review
- On the collective network of ionic liquid/water mixtures. IV. Kinetic and rotational depolarization.The Journal of chemical physics · 2014Article
- Comparing reduced partial charge models with polarizable simulations of ionic liquids.Physical chemistry chemical physics : PCCP · 2012Article
- Collective translational motions and cage relaxations in molecular ionic liquids.The Journal of chemical physics · 2011Article
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Authors and funding
2 authors.
Funding
Abstract
The Drude oscillator model is applied to the molecular ionic liquid 1-ethyl-3-methyl-imidazolium triflate. The range of manageable Drude charges is tested. The strength of the polarizability is systematically varied from 0% to 100%. The influence on the structure, single particle dynamics, and collective dielectric properties is investigated. The generalized dielectric constant can be decomposed into a dielectric permittivity, a dielectric conductivity, and an optical dielectric constant ɛ(∞). The major part of the static generalized dielectric constant comes from the collective rotation of the ions, i.e., the dielectric permittivity. The translational contribution from the dielectric conductivity is about 58% of the dielectric permittivity. For the evaluation of the optical dielectric contribution, the computational dielectric theory was adapted to the case of heterogeneous polarizabilities. In case of 100% polarizability, it reaches a value of approximately 2.
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