Extension of the CL&amp;Pol Polarizable Force Field to Electrolytes, Protic Ionic Liquids, and Deep Eutectic Solvents

Goloviznina, Kateryna; Gong, Zheng; Gomes, Margarida F. Costa; Pádua, Agı́lio A. H.

doi:10.1021/acs.jctc.0c01002

Cited by 69 publications

(131 citation statements)

References 74 publications

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“…[195][196][197][198][199] The vast number of possible ionic liquids is yet another serious challenge for force eld development, and transferable force elds are required to not be limited to one particular system. 195,[200][201][202][203][204][205][206][207] Molecular dynamics simulations can be used to predict a wide range of properties of ionic liquids from thermal transitions to transport, structural, or spectroscopic properties. 74,199,[208][209][210][211][212][213][214][215][216] The prediction of properties with MD simulations has two facets.…”

Section: Machine Learning For Molecular Dynamics Simulationsmentioning

confidence: 99%

A review on machine learning algorithms for the ionic liquid chemical space

et al. 2021

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Section: Machine Learning For Molecular Dynamics Simulationsmentioning

confidence: 99%

A review on machine learning algorithms for the ionic liquid chemical space

et al. 2021

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“…The CL&Pol model 71,73,74 presented in this review is built according to a different strategy, favouring generality and transferability. It was developed from the existing fixed-charge CL&P model, 7,13 one of the most widely used for ILs, that had been parameterized following the philosophy and functional form of OPLS-AA (and it is also compatible with AMBER/GAFF).…”

Section: Representing Polarization Explicitlymentioning

confidence: 99%

“…[59][60][61][62] It was recently shown that heat flow to the cold Drude DOFs may lead to unbalanced temperatures between intramolecular and translational center-of-mass DOF. 82 To correct this bias, a triple temperature-grouped Nosé-Hoover thermostat has been implemented in the OpenMM 82 and LAMMPS 74 codes. This improved thermostating scheme provides more accurate dynamic and structural quantities.…”

Section: Drude Induced Dipolesmentioning

confidence: 99%

“…But in strongly H-bonded systems, including protic ionic liquids and DES, and particularly in the presence of densely-charged ions such as alkali metal cations or halogens, the interactions between certain charges and induced dipole need also to be damped (or smeared) at short range. 74 In the CL&Pol force field, this damping of charge-dipole interactions is used only to prevent instabilities of simulations. Inspired by the MD studies of molten salts 43,66,[88][89][90] we used an adaptation of the Tang-Toennies 91 (TT) dispersion damping function,…”

Section: Preventing the Polarization Catastrophementioning

confidence: 99%

“…where the parameters b ij and c ij are set empirically to 4.5 and 1.0. 74 The TT damping function serves as a safeguard against events causing trajectory instabilities, preventing DP The DP on the O atom of the anion leaves its DC and is pulled towards the H atom of the cation head group. Hydrogen atoms are not polarizable and so do not carry a DP.…”

Section: Preventing the Polarization Catastrophementioning

confidence: 99%

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The CL&Pol polarizable force field for the simulation of ionic liquids and eutectic solvents

Goloviznina

Gong

Pádua

2021

WIREs Comput Mol Sci

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Molecular dynamics simulation, and theoretical chemistry in general, have been central tools in the study of ionic liquids and eutectic solvents, both of which are fluid phases dominated by ionic interactions and strong hydrogen bonds. These systems are still relatively recent, so the amount of experimental information given their enormous diversity is still scarce. Computational studies have produced several important discoveries, besides helping in the interpretation of experimental findings. Here we review the latest developments in the models describing the interactions and conformations of ionic liquid phases with atomic detail, in particular polarizable force fields. In these all-atom models, the response of electron clouds to their electrostatic environment is represented by induced dipoles, therefore moving beyond the pair-wise additivity of fixed-charge force fields. Most of the conceptual framework to develop polarizable force fields has been available and implemented in major molecular dynamics codes, so the main challenge to develop a useful polarizable model for ionic liquids and eutectic solvents is how to handle their diversity in chemical structures and interactions, in order 1 to build a model that can represent solutions, mixtures and interfaces with materials, and that is not too difficult to extend to new systems. As usually, force field development is not only science: it's an art! The ingredients of successful force fields are often the result of pragmatism and heuristics, rather than mathematical complexity and absolutely rigorous physics (although retaining a sound physical basis in the parameters definitely helps). We focus on the CL&Pol polarizable force field for ionic liquids, protic ionic liquids and eutectic solvents, improving on previous-generation fixed charge models. The CL&Pol force field is built as a detailed but extendable and transferable model offering more reliable predictions of thermodynamic, structural and transport properties, which should contribute to the advancement of the field and towards the design of better solvents, electrolytes, lubricants, etc.

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Predictive Molecular Models for Charged Materials Systems: From Energy Materials to Biomacromolecules

Jeong

Lee

et al. 2022

Advanced Materials

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Electrostatic interactions play a dominant role in charged materials systems. Understanding the complex correlation between macroscopic properties with microscopic structures is of critical importance to develop rational design strategies for advanced materials. But the complexity of this challenging task is augmented by interfaces present in the charged materials systems, such as electrode–electrolyte interfaces or biological membranes. Over the last decades, predictive molecular simulations that are founded in fundamental physics and optimized for charged interfacial systems have proven their value in providing molecular understanding of physicochemical properties and functional mechanisms for diverse materials. Novel design strategies utilizing predictive models have been suggested as promising route for the rational design of materials with tailored properties. Here, an overview of recent advances in the understanding of charged interfacial systems aided by predictive molecular simulations is presented. Focusing on three types of charged interfaces found in energy materials and biomacromolecules, how the molecular models characterize ion structure, charge transport, morphology relation to the environment, and the thermodynamics/kinetics of molecular binding at the interfaces is discussed. The critical analysis brings two prominent field of energy materials and biological science under common perspective, to stimulate crossover in both research field that have been largely separated.

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Extension of the CL&Pol Polarizable Force Field to Electrolytes, Protic Ionic Liquids, and Deep Eutectic Solvents

Cited by 69 publications

References 74 publications

A review on machine learning algorithms for the ionic liquid chemical space

A review on machine learning algorithms for the ionic liquid chemical space

The CL&Pol polarizable force field for the simulation of ionic liquids and eutectic solvents

Predictive Molecular Models for Charged Materials Systems: From Energy Materials to Biomacromolecules

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