Polarizable molecular dynamics simulations on the conductivity of pure 1-methylimidazolium acetate systems

Joerg, Florian; Schröder, Christian

doi:10.1039/d2cp01501c

Cited by 7 publications

(37 citation statements)

References 54 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…As the Coulomb interaction of the Drude particles already contains the dispersion between molecules, the corresponding Lennard-Jones interactions have to be reduced to counteract double counting. Bypassing a complete reparametrization of the Lennard-Jones parameters, atomic ϵ LJ iβ -parameters can be scaled systematically as a function of the polarizability (Becker et al, 2016;Bedrov et al, 2019;Szabadi and Schröder, 2021;Joerg and Schröder, 2022):…”

Section: Polarizable Force Fieldsmentioning

confidence: 99%

“…Using the largest atomic polarizability α max and the difference Δα between α max and the polarizability α iβ of the current polarizable atom. The scaling factor s determines the influence of the polarizability on the Lennard-Jones ϵ LJ iβ (Becker et al, 2016;Bedrov et al, 2019;Szabadi and Schröder, 2021;Joerg and Schröder, 2022).…”

Section: Polarizable Force Fieldsmentioning

confidence: 99%

“…Details on the parametrization process of the molecular species involved can be found in Joerg and Schröder (2022). In short, the force field for Im 1 H + OAc − was based on the CHARMM General Force Field (CGenFF) (Kumar et al, 2020).…”

Section: Computational Setupmentioning

confidence: 99%

“…Drude particles were assigned a mass of 0.4 μ and a force constant k δ iβ = 1,000 kcal/mol/ Å 2 , (squared Angstrom). For stability reasons, the maximum distance for the mobile Drudes was set to 0.25 Å. Lennard-Jones interactions were reduced as described in Joerg and Schröder (2022), using Eq. 3.…”

Section: Computational Setupmentioning

confidence: 99%

“…All simulations were run on the CUDA platform in single precision. Further details on the setup can be found in Joerg and Schröder, (2022).…”

Section: Computational Setupmentioning

confidence: 99%

See 4 more Smart Citations

Protex—A Python utility for proton exchange in molecular dynamics simulations

Joerg

Wieder²,

Schröder³

2023

Front. Chem.

Self Cite

View full text Add to dashboard Cite

Protex is an open-source program that enables proton exchanges of solvent molecules during molecular dynamics simulations. While conventional molecular dynamics simulations do not allow for bond breaking or formation, protex offers an easy-to-use interface to augment these simulations and define multiple proton sites for (de-)protonation using a single topology approach with two different λ-states. Protex was successfully applied to a protic ionic liquid system, where each molecule is prone to (de-)protonation. Transport properties were calculated and compared to experimental values and simulations without proton exchange.

show abstract

Section: Polarizable Force Fieldsmentioning

confidence: 99%

Section: Polarizable Force Fieldsmentioning

confidence: 99%

Section: Computational Setupmentioning

confidence: 99%

Section: Computational Setupmentioning

confidence: 99%

“…All simulations were run on the CUDA platform in single precision. Further details on the setup can be found in Joerg and Schröder, (2022).…”

Section: Computational Setupmentioning

confidence: 99%

See 3 more Smart Citations

Protex—A Python utility for proton exchange in molecular dynamics simulations

Joerg

Wieder²,

Schröder³

2023

Front. Chem.

Self Cite

View full text Add to dashboard Cite

show abstract

On the Rich Chemistry of Pseudo‐Protic Ionic Liquid Electrolytes

et al. 2023

View full text Add to dashboard Cite

Mixing weak acids and bases can produce highly complicated binary mixtures, called pseudo‐protic ionic liquids, in which a complex network of effects determines the physicochemical properties that are currently impossible to predict. In this joint computational‐experimental study, we investigated 1‐methylimidazole‐acetic acid mixtures through the whole concentration range. Effects of the varying ionization and excess of either components on the properties, such as density, diffusion coefficients, and overall hydrogen bonding structure were uncovered. A special emphasis was put on understanding the multiple factors that govern the conductivity of the system. In the presence of an excess of acetic acid, the 1‐methylimidazolium acetate ion pairs dissociate more efficiently, resulting in a higher concentration of independently moving, conducting ions. However, the conductivity measurements showed that higher concentrations of acetic acid improve the conductivity beyond this effect, suggesting in addition to standard dilution effects the occurrence of Grotthuss diffusion in high acid‐to‐base ratios. The results here will potentially help designing novel electrolytes and proton conducting systems, which can be exploited in a variety of applications.

show abstract