TY - JOUR
T1 - Thermodynamic and molecular simulation analysis of molecular interactions between methyl 2–hydroxyisobutyrate + water or n–alkanol (C1–C2) mixtures
AU - Verma, Sweety
AU - Kim, Songhyun
AU - Maken, Sanjeev
AU - Lee, Yongjin
N1 - Publisher Copyright:
© 2023 Elsevier B.V.
PY - 2023/12/15
Y1 - 2023/12/15
N2 - Methyl 2–hydroxyisobutyrate (HBM) is essential as a photoresist thinner in semiconductor fabrication. In this study, we examined the density and viscosity of HBM combined with water or alkanol (C1–C2) at a pressure of 0.1 MPa and temperatures ranging from 288.15 K to 323.15 K. Based on experimental data, we calculated the excess molar volume, as well as apparent, partial, and excess partial molar volumes, and deviations in viscosity. These derived thermodynamic properties were then modeled using the Redlich-Kister (RK) polynomial equation. The VmE values of HBM + water mixtures are more negative compared to HBM + alkanol mixtures because of the stronger H–bonding interactions in HBM–water than in HBM–alkanol. With increasing temperature, the VmEbecome more negative, whereas the Δη values lower with a temperature rise. The values for excess molar volume and deviation in viscosity were analyzed through a graph theoretical method. Additionally, the excess free energy of activation was determined from the viscosity data. FTIR spectral analysis validated the findings related to intermolecular interactions and the graph theoretical method. Lastly, molecular dynamics simulations shed light on the intermolecular interaction energies and their differences in the studied binary systems.
AB - Methyl 2–hydroxyisobutyrate (HBM) is essential as a photoresist thinner in semiconductor fabrication. In this study, we examined the density and viscosity of HBM combined with water or alkanol (C1–C2) at a pressure of 0.1 MPa and temperatures ranging from 288.15 K to 323.15 K. Based on experimental data, we calculated the excess molar volume, as well as apparent, partial, and excess partial molar volumes, and deviations in viscosity. These derived thermodynamic properties were then modeled using the Redlich-Kister (RK) polynomial equation. The VmE values of HBM + water mixtures are more negative compared to HBM + alkanol mixtures because of the stronger H–bonding interactions in HBM–water than in HBM–alkanol. With increasing temperature, the VmEbecome more negative, whereas the Δη values lower with a temperature rise. The values for excess molar volume and deviation in viscosity were analyzed through a graph theoretical method. Additionally, the excess free energy of activation was determined from the viscosity data. FTIR spectral analysis validated the findings related to intermolecular interactions and the graph theoretical method. Lastly, molecular dynamics simulations shed light on the intermolecular interaction energies and their differences in the studied binary systems.
KW - Density
KW - FTIR
KW - Graph theoretical approach
KW - HBM
KW - Molecular Dynamics
KW - Viscosity
UR - http://www.scopus.com/inward/record.url?scp=85175802178&partnerID=8YFLogxK
U2 - 10.1016/j.molliq.2023.123461
DO - 10.1016/j.molliq.2023.123461
M3 - Article
AN - SCOPUS:85175802178
SN - 0167-7322
VL - 392
JO - Journal of Molecular Liquids
JF - Journal of Molecular Liquids
M1 - 123461
ER -