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

• المؤلفون الرئيسيون: 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.
• التنسيق: text
• منشور في: Animo Repository 2019
• الموضوعات: Microalgae—Osmotic potential; Density functionals; Physics
• الوصول للمادة أونلاين: https://animorepository.dlsu.edu.ph/faculty_research/1621; https://animorepository.dlsu.edu.ph/context/faculty_research/article/2620/type/native/viewcontent

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...