TY - JOUR
T1 - Effects of composition ratio on the properties of poly(vinyl alcohol)/poly(acrylic acid) blend membrane
T2 - A molecular dynamics simulation study
AU - Wei, Qinghua
AU - Wang, Yanen
AU - Chai, Weihong
AU - Wang, Tao
AU - Zhang, Yingfeng
N1 - Publisher Copyright:
© 2015 Elsevier Ltd.
PY - 2016/1/5
Y1 - 2016/1/5
N2 - To investigate the effect of composition ratio on the properties for PVA/PAA blend membrane, five simulation models of PVA/PAA with different composition ratios (4/0, 3/1, 2/2, 1/3, 0/4) were constructed and simulated by using molecular dynamics (MD) simulation. The effects of composition ratio on the properties for blends were elaborated from the aspects of the compatibility, mechanical properties, binding energy, pair correlation function, and diffusion of water molecules, respectively. The result of solubility parameter indicated PVA has a good miscibility with PAA, and the static mechanics analysis shows the mechanical properties and ductility are decreased with the increase of PAA content in the blend systems. Moreover, the analysis of binding energy and pair correlation function reveal the reason why the mechanical properties of systems decrease with the additional of PAA. Additionally, the analytical results of fractional free volume is inconsistent with the diffusion ability of H2O molecules, and the diffusion ability of H2O molecules in blend systems has the order of 4PPVA/0PAA>3PVA/1PAA>2PVA/2PAA>1PVA/3PAA>0PVA/4PAA. The main reason for this phenomenon is that the polarity effect of carboxylic acid groups (-COOH) in PAA is stronger than that of hydroxyl groups (-OH) in PVA.
AB - To investigate the effect of composition ratio on the properties for PVA/PAA blend membrane, five simulation models of PVA/PAA with different composition ratios (4/0, 3/1, 2/2, 1/3, 0/4) were constructed and simulated by using molecular dynamics (MD) simulation. The effects of composition ratio on the properties for blends were elaborated from the aspects of the compatibility, mechanical properties, binding energy, pair correlation function, and diffusion of water molecules, respectively. The result of solubility parameter indicated PVA has a good miscibility with PAA, and the static mechanics analysis shows the mechanical properties and ductility are decreased with the increase of PAA content in the blend systems. Moreover, the analysis of binding energy and pair correlation function reveal the reason why the mechanical properties of systems decrease with the additional of PAA. Additionally, the analytical results of fractional free volume is inconsistent with the diffusion ability of H2O molecules, and the diffusion ability of H2O molecules in blend systems has the order of 4PPVA/0PAA>3PVA/1PAA>2PVA/2PAA>1PVA/3PAA>0PVA/4PAA. The main reason for this phenomenon is that the polarity effect of carboxylic acid groups (-COOH) in PAA is stronger than that of hydroxyl groups (-OH) in PVA.
KW - Binding energy
KW - Compatibility
KW - Diffusion
KW - Mechanical properties
KW - Molecular dynamics
KW - PVA/PAA blend membrane
UR - https://www.scopus.com/pages/publications/84947976677
U2 - 10.1016/j.matdes.2015.10.048
DO - 10.1016/j.matdes.2015.10.048
M3 - 文章
AN - SCOPUS:84947976677
SN - 0264-1275
VL - 89
SP - 848
EP - 855
JO - Materials and Design
JF - Materials and Design
ER -