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Author Chiessi, Ester ♦ Cavalieri, Francesca ♦ Paradossi, Gaio
Source CiteSeerX
Content type Text
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Subject Domain (in DDC) Computer science, information & general works ♦ Data processing & computer science
Subject Keyword Pva Matrix ♦ Supercooled Water ♦ Qens Result ♦ Molecular Dynamic Simulation Study ♦ Residence Time ♦ Experimental Network Parameter ♦ Good Agreement ♦ Realistic Description ♦ Present Work ♦ Model Topology ♦ Qens Dynamic Scattering Law ♦ Calculated Parameter ♦ Hydrogel Structure ♦ Experimental One ♦ Random Jump Model ♦ Dynamic Behavior ♦ Water Hydrogen Bond ♦ Diffusion Coefficient ♦ Molecular Dynamic ♦ Time Window ♦ Incoherent Quasielastic Neutron Scattering ♦ Vinyl Alcohol ♦ Water Diffusion Parameter ♦ Simulation Result ♦ Molecular Dynamic Simulation ♦ Mean Square Displacement ♦ Time Autocorrelation Function ♦ Pva Hydrogel ♦ Water Diffusion ♦ Microscopic Diffusion Coefficient
Abstract Molecular dynamics (MD) simulations were carried out to elucidate the dynamic behavior of water confined in poly(vinyl alcohol), PVA, hydrogels. Model topology is supported by experimental network parameters, and simulation results are compared to an incoherent quasielastic neutron scattering (QENS) investigation carried out on PVA hydrogels.1 From the QENS dynamic scattering law (part I),1 a random jump model was adopted for the description of water diffusion to extract a microscopic diffusion coefficient and a residence time between two “jumps”. In the present work, consistently with this framework, water diffusion parameters as diffusion coefficients and residence times have been evaluated using the mean square displacement of water in a time window of 10 ps and the time autocorrelation function of water hydrogen bonds. The calculated parameters are in good agreement with the experimental ones, giving confidence to this approach. Further developments are in progress to take into account a more realistic description of hydrogel structure in the molecular dynamics simulations. 1.
Educational Role Student ♦ Teacher
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Education Level UG and PG ♦ Career/Technical Study