A force field for bio-polymers in ionic liquids (BILFF) – part 1: [EMIm][OAc]/water mixtures
Author:
Affiliation:
1. Institut für Chemie – Theoretische Chemie
2. Martin-Luther-Universität Halle-Wittenberg
3. 06120 Halle (Saale)
4. Germany
Abstract
We present BILFF, a force field for bio-polymers in ionic liquids, optimized to accurately describe hydrogen bonds. In the first part, we introduce force field parameters for mixtures of 1-ethyl-3-methylimidazolium acetate ([EMIm][OAc]) with water.
Funder
Deutsche Forschungsgemeinschaft
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2021/CP/D0CP04537C
Reference118 articles.
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1. Assessing OPLS-based force fields for investigating the characteristics of imidazolium-based dicationic ionic liquids: A comparative study with AIMD simulations and experimental findings;The Journal of Chemical Physics;2023-12-27
2. BILFF: All-Atom Force Field for Modeling Triazolium- and Benzoate-Based Ionic Liquids;Molecules;2023-11-14
3. A force field for bio-polymers in ionic liquids (BILFF) – part 2: cellulose in [EMIm][OAc]/water mixtures;Physical Chemistry Chemical Physics;2023
4. Manufactures of bio‐degradable and bio‐based polymers for bio‐materials in the pharmaceutical field;Journal of Applied Polymer Science;2022-05-24
5. Ion Transport in the EMITFSI/PVDF System at Different Temperatures: A Molecular Dynamics Simulation;ACS Omega;2022-03-09
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