@article{scholars14940,
           title = {Mechanism of CH4 sorption onto a shale surface in the presence of cationic surfactant},
          number = {9},
            note = {cited By 16},
          volume = {35},
             doi = {10.1021/acs.energyfuels.1c00613},
       publisher = {American Chemical Society},
         journal = {Energy and Fuels},
           pages = {7943--7955},
            year = {2021},
            issn = {08870624},
          author = {Abdulelah, H. and Negash, B. M. and Al-Shami, T. M. and Abdulkareem, F. A. and Padmanabhan, E. and Al-Yaseri, A.},
        keywords = {Cationic surfactants; Computer software; Critical micelle concentration; Gas industry; Hydraulic fracturing; Micelles; Molecular dynamics; Molecules; Surface charge; Zeta potential, Cetyltrimethylammonium bromide; Critical micelle concentration (cmc); Density distributions; Laboratory measurements; Molecular dynamics simulations; Molecular simulations; Surface excess concentration; Systematic experiment, Shale},
             url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85105026257&doi=10.1021\%2facs.energyfuels.1c00613&partnerID=40&md5=03c1fa742fb733703344b1ea6f292362},
        abstract = {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{\^a}??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{\^a}??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{\^a}??brine interfacial tension by up to 80. The zeta potential data showed that shale{\^a}??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. {\^A}{\copyright} 2021 American Chemical Society}
}