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Multifunctional cotton fabric was prepared through a two-step layer-by-layer spray coating method, where the first layer of the coating comprising chitosan and ammonium phytate provided fire retardancy, and the second one with PDMS-ZnO composite imparted hydrophobicity to the fabric. A molecular dynamics (MD) simulation study was carried out to calculate interfacial adhesion of different components of the coating, based on which the sequencing of the coating layers was determined and used to prepare coated samples. The coated fabric demonstrated a significant improvement in fire retardancy through an increase in LOI from 18 % in control to 30 %, a reduction in char length from 30 cm to 7 cm, and a decrease in peak and total heat release rate values by 75 % and 33 %, respectively. The hydrophobicity of coated fabric was tested via water drop test where coated sample maintained a contact angle of 148° for up to 120 s, while the control sample showed 0°.