2006 1st Electronic Systemintegration Technology Conference 2006
DOI: 10.1109/estc.2006.280098
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Diffusion of Water in Amorphous Polymers at Different Temperatures Using Molecular Dynamics Simulation

Abstract: The present work deals with the self-diffusion coefficient ofwater molecules in amorphous polymeric materials (aromatic epoxy. 1,3-Bis-(2,3-epoxypropyl)-benzene andamine hardener. 1,2-Diaminoethan). Both experiments and Molecular Dynamics (MD) simulations examine the temperature range of300-400K, where diffusion coefficients will be calculated under NVT -thermodynamic boundary conditions by using a classicalforce-field MD. The diffusion mechanisms are examined as a function ofthe stoichiometry and molecular we… Show more

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Cited by 8 publications
(1 citation statement)
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“…Magnetic treatment can significantly lower the pH of the solution and, in the meantime, reduce the deposition of scale by 48% [5]. The activation energy of water molecules at high temperatures is 3.16 kcal•mol −1 higher than that at low temperatures and is close to the hydrogen bond energy between water and polyacrylate [6]. The diffusion coefficient of water molecules increases continuously as the temperature of aqueous solutions increases, while the diffusion coefficients of Ca 2+ and CO 3 2− are relatively small at 293 K [7].…”
Section: Introductionmentioning
confidence: 90%
“…Magnetic treatment can significantly lower the pH of the solution and, in the meantime, reduce the deposition of scale by 48% [5]. The activation energy of water molecules at high temperatures is 3.16 kcal•mol −1 higher than that at low temperatures and is close to the hydrogen bond energy between water and polyacrylate [6]. The diffusion coefficient of water molecules increases continuously as the temperature of aqueous solutions increases, while the diffusion coefficients of Ca 2+ and CO 3 2− are relatively small at 293 K [7].…”
Section: Introductionmentioning
confidence: 90%