The transport properties
of water molecules in nanochannels are
critical to the durability of porous materials. In this article, molecular
dynamics simulations are used to study the effects of poly(acrylic
acid) (PAA), poly(vinyl alcohol) (PAA), and poly(ethylene glycol)
(PEG) on the durability of modified cement-based materials. By establishing
ideal composite nanopores, the absorption of water molecules in the
channel is simulated. The results show that PEG has the best water-blocking
effect under the same simulated conditions, followed by PVA, and PAA
is the most unfavorable. This difference in the water-blocking effect
can be explained by two factors. On the one hand, hydrophobic alkane
groups in these polymers can inhibit water molecule transport. A large
number of −COOH and −OH functional groups in PAA and
PVA will form a complex H-bond network with the water molecules in
the nanopore, dragging the water molecules forward, thereby speeding
up the water molecule transmission to a certain extent. However, PEG,
which mainly contains low-polar oxygen (C–O–C), has
weak hydrogen bonding with water molecules, so the water-blocking
effect is more obvious. On the other hand, the van der Waals interaction
and the electrostatic interaction mainly derived from Op–Caw–Os can ensure the absorption
of the polymer on the C–S–H surface during the transport
process. The −COOH in PAA ensures its strongest absorption.
But PVA and PEG will morphologically agglomerate during the water
absorption, occupying pores and hindering the transport of water molecules.