Interactions
at the solid–body fluid interfaces play a vital
role in bone tissue formation at the implant surface. In this study,
fully atomistic molecular dynamics (MD) simulations were performed
to investigate interactions between the physiological components of
body fluids (Ca
2+
, HPO
4
2–
,
H
2
PO
4
–
, Na
+
, Cl
–
, and H
2
O) and functionalized parylene C
surface. In comparison to the native parylene C (−Cl surface
groups), the introduction of −OH, −CHO, and −COOH
surface groups significantly enhances the interactions between body
fluid ions and the polymeric surface. The experimentally observed
formation of calcium phosphate nanocrystals is discussed in terms
of MD simulations of the calcium phosphate clustering. Surface functional
groups promote the clustering of calcium and phosphate ions in the
following order: −OH > −CHO > −Cl (parent
parylene
C) ≈ −COO
–
. This promoting role of
surface functional groups is explained as stimulating the number of
Ca
2+
and HPO
4
2–
surface contacts
as well as ion chemisorption. The molecular mechanism of calcium phosphate
cluster formation at the functionalized parylene C surface is proposed.
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