TY  - JOUR 
AU  - Alomari, Noor
AU  - Aparicio Martínez, Santiago
AU  - Meyer, Paul
AU  - Zeng, Yi
AU  - Cui, Shuang
AU  - Gutiérrez Vega, Alberto
AU  - Atilhan, Mert
PY  - 2025
UR  - https://hdl.handle.net/10259/12028
AB  - This study employs Density Functional Theory (DFT) and Molecular Dynamics (MD) simulations to investigate interactions between water molecules and Poly(N-isopropylacrylamide) (PNIPAM). DFT reveals preferential water binding sites, with enhanced...
LA  - eng
PB  - MDPI
KW  - Poly(N-isopropylacrylamide) (PNIPAM)
KW  - Water sorption
KW  - Hydrogen bonding interactions
KW  - DFT calculations
KW  - MD(LAMMPS) simulations
KW  - lower critical solution temperature
KW  - Dinámica molecular
KW  - Molecular dynamics
TI  - Synergistic Density Functional Theory and Molecular Dynamics Approach to Elucidate PNIPAM–Water Interaction Mechanisms
DO  - 10.3390/MA18112498
T2  - Materials
VL  - 18
M2  - 2498
ER  -