ArticleThe Journal of chemical physics2020
Polarizable molecular dynamics simulations of ionic liquids: Influence of temperature control.
Article in The Journal of chemical physics, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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Who cites it
6 citing papers in PubMed.
- From Hydrogen Bonding to Hydrophobic Control: The Shifting Solvation Mechanism of Ibuprofen in Deep Eutectic Solvents.The journal of physical chemistry. B · 2026Article
- Addressing pathological deficiencies in the simulation of complex charged fluids using neural network force fields.Scientific reports · 2025Article
- Sodium Triflate Water-in-Salt Electrolytes in Advanced Battery Applications: A First-Principles-Based Molecular Dynamics Study.ACS applied materials & interfaces · 2024Article
- 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
- Statistical mechanics of polarizable force fields based on classical Drude oscillators with dynamical propagation by the dual-thermostat extended Lagrangian.The Journal of chemical physics · 2020Article
- Enantiomerization of Axially Chiral Biphenyls: Polarizable MD Simulations in Water and Butylmethylether.International journal of molecular sciences · 2020Article
Corrections and comments
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Authors and funding
3 authors.
Funding
Abstract
Ionic liquids are an interesting class of soft matter with viscosities of one or two orders of magnitude higher than that of water. Unfortunately, classical, non-polarizable molecular dynamics (MD) simulations of ionic liquids result in too slow dynamics and demonstrate the need for explicit inclusion of polarizability. The inclusion of polarizability, here via the Drude oscillator model, requires amendments to the employed thermostat, where we consider a dual Nosé-Hoover thermostat, as well as a dual Langevin thermostat. We investigate the effects of the choice of a thermostat and the underlying parameters such as the masses and force constants of the Drude particles on static and dynamic properties of ionic liquids. Here, we show that Langevin thermostats are not suitable for investigating the dynamics of ionic liquids. Since polarizable MD simulations are associated with high computational costs, we employed a self-developed graphics processing unit enhanced code within the MD program CHARMM to keep the overall computational effort reasonable.
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Registered trials
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