Thermodynamics, Free-Energy Landscapes, and Thermal Transport of Confined Poly(Ethylene Glycol) in CaBTC Metal–Organic Framework
Nova Pratiwi Indriyani, Nirwan Susianto, Muhamad Abdulkadir Martoprawiro, Aep Patah et autres
Nanoscale confinement strongly influences polymer thermodynamics and transport, yet its molecular origins remain unclear. Here, molecular dynamics simulations employing the ReaxFF reactive force field are used to study poly(ethylene glycol) confined within CaBTC metal-organic frameworks at varying pore occupancies. Heat capacities are …
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