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Density variations of TMAO solutions in the kilobar range: Experiments, PC-SAFT predictions, and molecular dynamics simulations

Knierbein, Michael ; Held, Christoph ; Hölzl, Christoph ; Horinek, Dominik ; Paulus, Michael ; Sadowski, Gabriele ; Sternemann, Christian ; Nase, Julia



Abstract

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 ...

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