TY - JOUR
T1 - Molecular Dynamics (MD) Simulation of Zwitterion-Functionalized PMMA with Hydrophilic and Antifouling Surface Characteristics
AU - Vousoughi, Pedram
AU - Moghbeli, Mohammad Reza
AU - Nikkhah, Sousa Javan
N1 - Publisher Copyright:
© 2019, The Polymer Society of Korea and Springer.
PY - 2019/12/1
Y1 - 2019/12/1
N2 - In this study, the effect of surface functionalization of poly (methyl methacrylate) (PMMA) layer using [2-(methacryloyloxy) ethyl] dimethyl-(3-sulfopropyl) ammonium hydroxide, a zwitterion comonomer, on PMMA’s hydrophilicity and antifouling properties was investigated via the utilization of a molecular dynamics (MD) simulation. The modified layers were composed of PMMA chains with 30 repeating units, which were surface functionalized using various amount of zwitterionic comonomers, i.e. 0, 6.66, 9.99 and 16.65 wt%. In this case, the hydrophobicity of the resultant layer was evaluated calculating the contact angle values. Additionally, the calculated contact angles using water and diiodomethane over the PMMA model were compared to experimental values to validate the simulation procedure. To investigate the antifouling property, both the top and bottom models faces were contacted to a given feed composed of a water/hydrocarbon mixed solvent ratio, 60/40 (vol/vol). Likewise, the number density and radial distribution function (RDF) were determined to investigate the change in the solvent molecules repulsion or organic antifouling property of the layer surface, along with increasing the content of the functionalizing groups.[Figure not available: see fulltext.].
AB - In this study, the effect of surface functionalization of poly (methyl methacrylate) (PMMA) layer using [2-(methacryloyloxy) ethyl] dimethyl-(3-sulfopropyl) ammonium hydroxide, a zwitterion comonomer, on PMMA’s hydrophilicity and antifouling properties was investigated via the utilization of a molecular dynamics (MD) simulation. The modified layers were composed of PMMA chains with 30 repeating units, which were surface functionalized using various amount of zwitterionic comonomers, i.e. 0, 6.66, 9.99 and 16.65 wt%. In this case, the hydrophobicity of the resultant layer was evaluated calculating the contact angle values. Additionally, the calculated contact angles using water and diiodomethane over the PMMA model were compared to experimental values to validate the simulation procedure. To investigate the antifouling property, both the top and bottom models faces were contacted to a given feed composed of a water/hydrocarbon mixed solvent ratio, 60/40 (vol/vol). Likewise, the number density and radial distribution function (RDF) were determined to investigate the change in the solvent molecules repulsion or organic antifouling property of the layer surface, along with increasing the content of the functionalizing groups.[Figure not available: see fulltext.].
KW - antifouling
KW - hydrophilic
KW - MD simulation
KW - PMMA
KW - surface modification
KW - zwitterion
UR - http://www.scopus.com/inward/record.url?scp=85070946161&partnerID=8YFLogxK
U2 - 10.1007/s13233-019-7163-8
DO - 10.1007/s13233-019-7163-8
M3 - Article
AN - SCOPUS:85070946161
SN - 1598-5032
VL - 27
SP - 1200
EP - 1209
JO - Macromolecular Research
JF - Macromolecular Research
IS - 12
ER -