A substantial amount of water used
for fracking shale formations
is trapped by capillary and interfacial forces. Such trapped water
is detrimental to gas production because of its potential to obstruct
gas’s desorption and, subsequently, its flow path. Surfactants
are proposed to alleviate the problem; however, further insight is
required to understand the underlying mechanism. In this study, a
cationic surfactant, namely, cetyltrimethylammonium bromide (CTAB),
and a clay-rich Marcellus shale are used to investigate and explain
the mechanism. The study encompasses a series of systematic experiments
and molecular simulations. First, laboratory measurements of CH4–brine interfacial tension, CH4 surface
excess, and zeta potential at different CTAB concentrations were conducted.
Then, we evaluated CH4 adsorption in Marcellus shale before
and after treatment with CTAB. Second, a molecular dynamics simulation
by GROMACS software was used to explain the phenomenon at the molecular
level. Experimental results indicated that CTAB reduced the CH4–brine interfacial tension by up to 80%. The zeta potential
data showed that shale’s dominant surface charge was altered
from negative to positive after treatment with CTAB. Furthermore,
the presence of CTAB has significantly influenced the distribution
of CH4 in the aqueous phase as indicated by the changes
in the CH4 surface excess concentration. Moreover, the
adsorbed CH4 amount decreased with increasing CTAB concentration
when the CTAB concentration was kept below the critical micelle concentration
(CMC). The reduction in adsorbed CH4 was explained by the molecular
dynamics simulation results, which revealed a 62% shrinkage in vertical
distances between CH4 molecules and clays after introducing
CTAB. Simulation findings also unfold that CTAB has reduced the density
distribution of CH4 molecules along with clay layers by
64%. One of the more significant result of this study is that surfactants
injected at above CMC values can lessen fracking water trapping by
reducing CH4 brine interfacial tension, changing surface
charges, and reducing molecular distances between CH4 and
hydrophilic clays.