Knierbein, Michael and Held, Christoph and Hoelzl, Christoph and Horinek, Dominik and Paulus, Michael and Sadowski, Gabriele and Sternemann, Christian and Nase, Julia (2019) Density variations of TMAO solutions in the kilobar range: Experiments, PC-SAFT predictions, and molecular dynamics simulations. BIOPHYSICAL CHEMISTRY, 253: UNSP 10622. ISSN 0301-4622, 1873-4200
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We present measurements, molecular dynamics (MD) simulations, and predictions using Perturbed-Chain Statistical Associating Fluid Theory (PC-SAFT) of the density of aqueous solutions in a pressure range from 1 bar to 5000 bar, a pressure regime that is highly relevant for both biochemical applications and the fundamental understanding of solvation. The accurate determination of density data of pressurized solutions remains challenging. We determined relative density changes from the variations in X-ray absorption through the sample and developed a new water parameter set for PC-SAFT modeling that is appropriate for high pressure conditions in the kilobar regime. As a showcase, we studied trimethylamine N-oxide (TMAO) solutions and demonstrated that their compressibility decreases with the TMAO content. This result is linked to the stabilizing effect of TMAO on the local H-bond network of water. Experiments and calculations, which represent two independent methods, are in very good agreement and are in accordance with results of force field molecular dynamics simulations of the same systems.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | TRIMETHYLAMINE-N-OXIDE; SOLUTES THERMODYNAMIC PROPERTIES; PERTURBED-CHAIN SAFT; HIGH-PRESSURE; LACTATE-DEHYDROGENASE; VOLUMETRIC PROPERTIES; TRANSPORT-PROPERTIES; ENZYME-ACTIVITY; WATER; UREA; Density determination; TMAO solutions; High hydrostatic pressure; X-ray absorption measurements; PC-SAFT modeling; Molecular dynamics |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Chair of Chemistry VI - Physical Chemistry (Solution Chemistry) > Prof. Dr. Dominik Horinek |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 26 Mar 2020 08:54 |
| Last Modified: | 26 Mar 2020 08:54 |
| URI: | https://pred.uni-regensburg.de/id/eprint/26143 |
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