Title, Journal and Authors
Title : Simulation of Osmotic Pressure in Concentrated Aqueous Salt Solutions
Journal : J. Phys. Chem. Lett., 2010, 1 (1), pp 183–189
Authors : Yun Luo, Benoit Roux*
Department of Biochemistry and Molecular Biology, The University of Chicago, Chicago, Illinois
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Calibration and validation of force fields for highly concentrated aqueous salt solution is crucial for meaningful simulation of a wide range of physiological and physical systems. Osmotic pressure is the key thermodynamic property that could be used to test and refine the force field parameters for concentrated solutions. However, it is hard to apply the primitive method based on MM(McMillan-Mayer) and KB(Kirkwood-Buff) theories to the high concentrations. In this report, they make a novel model more simple and practical than previous one. The simulation used the CHARMM(Chemistry at Harvard Macromolecular Mechanics) parameters compute osmotic pressure by setting an idealized semi-permable membrane. In conculision, The reults show that the nonpolarizable force field is able to reproduce the experimental osmotic pressure for cocentratios up to 2M, and have slight difference up to the solubility limit. This new methodology can be widely used in multiple type of solute.
Sungryul, Kim/Internship program student
Environmental Systems Engineering Lab.
School of Earth Sciences & Environmental Engineering
Gwangju Institute of Science and Technology
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