2011/07/25 by Walter, Jonathan, Stephan Deublein, Deublein, Stephan +9
Biochemistry, Genetics and Molecular Biology · Chemistry · Materials Science · Physics and Astronomy · #Chemical Physics (physics.chem-ph) #Electrostatics and Colloid Interactions #FOS: Physical sciences #Material Dynamics and Properties #Protein Structure and Dynamics #Soft Condensed Matter (cond-mat.soft) #Spectroscopy and Quantum Chemical Studies
paper · pdf · doi:10.48550/arxiv.1107.4936
openalex publication_date 2011/07/25 · openalex created_date 2025/10/24 · openalex updated_date 2026/07/28
Two of the most challenging tasks in molecular simulation consist in\ncapturing the properties of systems with long-range interactions (e.g.\nelectrolyte solutions) as well as systems containing large molecules such as\nhydrogels. For the development and optimization of molecular force fields and\nmodels, a large number of simulation runs have to be evaluated to obtain the\nsensitivity of the target properties with respect to the model parameters. The\npresent work discusses force field development for electrolytes regarding\nthermodynamic properties of their aqueous solutions. Furthermore, simulations\nare conducted for the volume transition of hydrogels in the presence of\nelectrolytes. It is shown that the properties of these complex systems can be\ncaptured by molecular simulation.\n