Deep eutectic solvent formation: a structural view using molecular dynamics simulations with classical force fields
Autor: | Franziska Bezold, Ekaterina Elts, Heiko Briesen, Sebastian Mainberger, Moritz Kindlein, Mirjana Minceva |
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Rok vydání: | 2017 |
Předmět: |
Hydrogen bond
Inorganic chemistry Biophysics Thermodynamics 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences 0104 chemical sciences Merck Molecular Force Field Deep eutectic solvent Partial charge chemistry.chemical_compound Molecular dynamics chemistry Ionic liquid Levulinic acid Physical and Theoretical Chemistry 0210 nano-technology Molecular Biology Eutectic system |
Zdroj: | Molecular Physics. 115:1309-1321 |
ISSN: | 1362-3028 0026-8976 |
DOI: | 10.1080/00268976.2017.1288936 |
Popis: | Deep eutectic solvents (DES) have gained a reputation as inexpensive and easy to handle ionic liquid analogues. This work employs molecular dynamics (MD) to simulate a variety of DES. The hydrogen bond acceptor (HBA) choline chloride was paired with the hydrogen bond donors (HBD) glycerol, 1,4-butanediol, and levulinic acid. Levulinic acid was also paired with the zwitterionic HBA betaine. In order to evaluate the reliability of data MD simulations can provide for DES, two force fields were compared: the Merck Molecular Force Field and the General Amber Force Field with two different sets of partial charges for the latter. The force fields were evaluated by comparing available experimental thermodynamic and transport properties against simulated values. Structural analysis was performed on the eutectic systems and compared to non-eutectic compositions. All force fields could be validated against certain experimental properties, but performance varied depending on the system and property in question. While extensive hydrogen bonding was found for all systems, details about the contribution of individual groups strongly varied among force fields. Interaction potentials revealed that HBA–HBA interactions weaken linearly with increasing HBD ratio, while HBD–HBD interactions grew disproportionally in magnitude, which might hint at the eutectic composition of a system. |
Databáze: | OpenAIRE |
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