Computer simulation of bulk mechanical properties and surface hydration of biomaterials

Journal of Biomedical Materials Research. Part a
Giuseppina RaffainiFabio Ganazzoli

Abstract

Some intrinsic properties of biomaterials are calculated with atomistic computer simulations through energy minimizations and molecular dynamics methods. The mechanical properties of bulk polymers such as poly(vinyl alcohol) and poly(ethylene terephthalate) are obtained in terms of the Young's modulus, the bulk and shear moduli, and the Poisson ratio below the glass transition temperature. The calculated values apply to an ideal, defect-free sample, and therefore, they correspond to the theoretical upper limit for the mechanical behavior of these materials. The surface hydration of the same polymers and of graphite is analyzed in terms of the statistical distribution of the water molecules near the surfaces of these materials that range from hydrophilic to strongly hydrophobic. Consistent with recent spectroscopic evidence, it is found that water forms relatively ordered hydration shells driven by hydrogen bonds above the hydrophilic surface, but is highly disordered over the hydrophobic one. Therefore, it is suggested that computer simulations provide a new useful tool to investigate various aspects of biomaterials.

References

Apr 30, 1998·Advances in Colloid and Interface Science·E A Vogler
May 7, 2005·Langmuir : the ACS Journal of Surfaces and Colloids·Giuseppina Raffaini, Fabio Ganazzoli
Dec 17, 2005·Physical Chemistry Chemical Physics : PCCP·Fabio Ganazzoli, Giuseppina Raffaini

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Citations

Oct 30, 2016·Integrative Biology : Quantitative Biosciences From Nano to Macro·Amir Shamloo, Morteza Sarmadi
Jun 10, 2006·Physical Chemistry Chemical Physics : PCCP·Giuseppina Raffaini, Fabio Ganazzoli
Apr 9, 2009·Journal of Biomedical Materials Research. Part a·Giuseppina Raffaini, Fabio Ganazzoli
Jan 1, 2010·Langmuir : the ACS Journal of Surfaces and Colloids·Giuseppina Raffaini, Fabio Ganazzoli
Feb 2, 2012·The Journal of Physical Chemistry. B·Hongyi LiuMelissa A Pasquinelli

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