Density functional theory-based modeling and calculations of a polyamide molecular unit for studying forward-osmosis-dewatering of microalgae

• Main Authors: Itliong, Jester N., Rojas, Kurt Irvin M., Ubando, Aristotle T., Chen, Wei Hsin, Villagracia, Al Rey C., David, Melanie Y., Culaba, Alvin B., Ong, Hui Lin, Moreno, Joaquin Lorenzo V., Manrique, Robby B., Chang, Jo Shu, Kasai, Hideaki, Bernardo, Gian Paolo O., Padama, Allan Abraham B., Arboleda, Nelson B., Jr.
• Format: text
• Published: Animo Repository 2019
• Subjects: Microalgae—Osmotic potential; Density functionals; Physics
• Online Access: https://animorepository.dlsu.edu.ph/faculty_research/1621; https://animorepository.dlsu.edu.ph/context/faculty_research/article/2620/type/native/viewcontent
• Institution: De La Salle University

Both the preparation of a reliable all-atom model of a polyamide (PA) membrane and the determination of its electrostatic parameters are considered significant challenges in a proposal to study forward-osmosis-dewatering of microalgae using molecular dynamics (MD). Density functional theory (DFT)-ba...