TY - JOUR
T1 - Phase-field modeling of non-solvent induced phase separation (NIPS) for PES/NMP/Water with comparison to experiments
AU - Cervellere, M. Rosario
AU - Qian, Xianghong
AU - Ford, David M.
AU - Carbrello, Christina
AU - Giglia, Sal
AU - Millett, Paul C.
N1 - Funding Information:
The authors would like to acknowledge funding from the MAST Center (Membrane Research Science and Technology Center) through NSF (Project no. IPP 1361809). The authors would like to acknowledge funding from the INTERN program in collaboration with MilliporeSigma. The authors would also like to acknowledge the Arkansas High Performance Computing Center for the computational resources. The authors would like to acknowledge Susan Connolly and David Bell at MilliporeSigma for imaging membrane samples. The authors would like to acknowledge mentors from MilliporeSigma, 3M, and the MAST Center for guidance and insight to the direction of the project.
Funding Information:
The authors would like to acknowledge funding from the MAST Center (Membrane Research Science and Technology Center) through NSF (Project no. IPP 1361809). The authors would like to acknowledge funding from the INTERN program in collaboration with MilliporeSigma. The authors would also like to acknowledge the Arkansas High Performance Computing Center for the computational resources. The authors would like to acknowledge Susan Connolly and David Bell at MilliporeSigma for imaging membrane samples. The authors would like to acknowledge mentors from MilliporeSigma, 3M, and the MAST Center for guidance and insight to the direction of the project.
Publisher Copyright:
© 2020 Elsevier B.V.
PY - 2021/2/1
Y1 - 2021/2/1
N2 - We develop a phase-field model to simulate the formation of porous polymeric membranes via non-solvent induced phase separation. The material system of interest is PES/NMP/Water (Polyethersulfone/N-methyl-2-pyrrolidone/Water), however the approach is broadly applicable to other materials. The three-component system is represented with two field variables: one representing the volume fraction of polymer, and the other the fractional composition of non-solvent N (water) vs solvent S (NMP). The exchange of solvent and non-solvent is solved with a Fickian diffusion model, thus capturing the in-flux of the coagulation bath into the polymer solution. As a demonstration of the predictive capabilities of the model, the concentration of solvent (NMP) in the coagulation bath was varied to draw comparisons with experiments. Two- and three-dimensional simulations were carried out to evaluate the cross-sectional pore morphology and the top surface pore size for membranes formed by NIPS. Experiments involving handcast membranes of a similar system were performed for comparison with the simulations, and an agreement was found concerning the dependence of pore morphology on the composition of the coagulation bath.
AB - We develop a phase-field model to simulate the formation of porous polymeric membranes via non-solvent induced phase separation. The material system of interest is PES/NMP/Water (Polyethersulfone/N-methyl-2-pyrrolidone/Water), however the approach is broadly applicable to other materials. The three-component system is represented with two field variables: one representing the volume fraction of polymer, and the other the fractional composition of non-solvent N (water) vs solvent S (NMP). The exchange of solvent and non-solvent is solved with a Fickian diffusion model, thus capturing the in-flux of the coagulation bath into the polymer solution. As a demonstration of the predictive capabilities of the model, the concentration of solvent (NMP) in the coagulation bath was varied to draw comparisons with experiments. Two- and three-dimensional simulations were carried out to evaluate the cross-sectional pore morphology and the top surface pore size for membranes formed by NIPS. Experiments involving handcast membranes of a similar system were performed for comparison with the simulations, and an agreement was found concerning the dependence of pore morphology on the composition of the coagulation bath.
KW - Computer simulation
KW - Phase-field modeling
KW - Polymer membrane
KW - Solvent-induced phase separation
UR - http://www.scopus.com/inward/record.url?scp=85091800709&partnerID=8YFLogxK
U2 - 10.1016/j.memsci.2020.118779
DO - 10.1016/j.memsci.2020.118779
M3 - Article
AN - SCOPUS:85091800709
VL - 619
JO - Journal of Membrane Science
JF - Journal of Membrane Science
SN - 0376-7388
M1 - 118779
ER -