Roman Elfgen

Roman Elfgen
University of Bonn | Uni Bonn · Institute of Physical and Theoretical Chemistry

About

12
Publications
1,300
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141
Citations
Citations since 2016
12 Research Items
141 Citations
2016201720182019202020212022010203040
2016201720182019202020212022010203040
2016201720182019202020212022010203040
2016201720182019202020212022010203040

Publications

Publications (12)
Article
In this study we compare the results of three different polarizable molecular dynamics force fields with an ab initio trajectory of the aqueous mixture of 1-butyl-3-methylimidazolium tetrafluoroborate and chloride, especially regarding their ability to describe static and dynamic phenomena. The discrepancies are discussed in terms of intra- and int...
Article
Full-text available
The scaling behavior of ab initio molecular dynamics simulations for the different size bulk systems of liquid methanol is presented and thereby the characteristics of every system performing on either a local compute cluster or a supercomputer are analyzed. Additionally, the influence of different parameters on the quality of the infrared and Rama...
Article
The scaling behavior of ab initio molecular dynamics simulations for the different size bulk systems of liquid methanol is presented and thereby the characteristics of every system performing on either a local compute cluster or a supercomputer are analyzed. Additionally, the influence of different parameters on the quality of the infrared and Rama...
Article
Full-text available
To gain a deeper understanding of the TiCl4 solvation effects in multi-component ionic liquids, we performed ab initio molecular dynamics simulations of 1-butyl-3-methylimidazolium [C4C1Im]+, tetrafluoroborate [BF4]−, chloride [Cl]− both with and without water and titanium tetrachloride TiCl4. Complex interactions between cations and anions are obs...
Article
The Cover Feature shows the interplay of polar, non‐polar, and ionic liquid solvents with a polyethylene nanoplastic particle, represented by cats interacting with woolen yarn. Through the solvent, the disentanglement of the nanoplastic and the extraction process can be tuned. More information can be found in the Full Paper by R. Elfgen et al.
Article
Full-text available
Plastic waste in the ocean and on land in the form of nanoplastics is endangering food and drinking water supplies, raising the need for new strategies for the removal of plastic nanoparticles from complex media. In the present contribution we suggest considering ionic liquids as extractants, since they show several advantageous properties that may...
Article
Ionic liquids and their mixtures with water show remarkable features in cellulose processing. For this reason, understanding the behavior of carbohydrates in ionic liquids is important. In the present study, we investigated three D-glucose isomers (α, β and open-chain) in 1-ethyl- 3-methylimidazolium acetate in the presence and absence of water, th...
Article
Four different ionic liquids (ILs) consisting of the bis(trifluoromethanesulfonyl)imide ([NTf$_2$]$^{-}$) anion, with structurally similar systematically varying cations, are investigated herein through classical molecular dynamics. The following cations were examined: pyrrolidinium ([pyrHH]$^{+}$), piperidinium ([pipHH]$^{+}$), N-butyl-pyrrolidini...
Article
Full-text available
With the aid of ab initio molecular dynamics simulations, we investigate an ionic liquid (IL) mixture composed of three components 1-butyl-3-methylimidazolium [C4C1Im]⁺, tetrafluoroborate [BF4]⁻, and chloride [Cl]⁻ without and with water. In the pure IL mixture, we observe an already complex network of interactions between cations and anions, and a...
Article
The structure-directing or template effect has been invoked several times for ionic liquids to explain the different outcome in material synthesis, namely, different scaffolds or geometrical arrangements with varying ionic liquids. It is obvious to assume that such an effect can originate from the most likely complex microstructure, being present w...
Article
Material synthesis in ionic liquids, at or near room temperature, is currently a subject of immense academic interest. In order to illuminate molecular-level details and the underlying chemistry, we carried out molecular simulations of a single Te4Br2 molecule dissolved in the ionic liquid 1-ethyl-3-methylimidazolium chloride, as well as in the ion...
Article
Full-text available
Molecular simulations are an important tool in the study of aqueous salt solutions. To predict the physical properties accurately and reliably, the molecular models must be tailored to reproduce experimental data. In this work, a combination of recent global and local optimization tools is used to derive force fields for MgCl2 (aq) and CaCl2 (aq)....

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Projects

Project (1)
Project
Material sysnthesis in ionic liquids, template effect, cluster elucidation, reactions in ionic liquids