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ABSTRACT:
SUBMITTER: Tripathy M
PROVIDER: S-EPMC7466400 | biostudies-literature | 2020 Jul
REPOSITORIES: biostudies-literature
Tripathy Madhusmita M Bharadwaj Swaminath S B Shadrack Jabes SJ van der Vegt Nico F A NFA
Nanomaterials (Basel, Switzerland) 20200725 8
The small-system method (SSM) exploits the unique feature of finite-sized open systems, whose thermodynamic quantities scale with the inverse system size. This scaling enables the calculation of properties in the thermodynamic limit of macroscopic systems based on computer simulations of finite-sized systems. We herein extend the SSM to characterize the hydration shell compressibility of a generic hydrophobic polymer in water. By systematically increasing the strength of polymer-water repulsion, ...[more]