Sürdürülebilir Kalkınma Amaçları

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• MakaleAçık Erişim2026Scopus SJRQ1/r/munzur/1537
  Integrating experimental and atomistic insights into the rejuvenation of aged binder using bio-based rejuvenators

  Kurban, Mustafa; Yalcin, Beyza Furtana; Yilmaz, Mehmet; Akpinar, Sinan; Kök, Baha Vural; Hekim, Seda; Özdemir, Ahmet Münir; Yalcin, Erkut; Göktaş, Fahrettin

  This study integrates experimental and computational methods to evaluate the rejuvenation performance of an aged asphalt binder using two novel bio-based additives, 1T and 2T. The aged binder, sourced from reclaimed asphalt pavement (RAP), was modified with 25 wt% of each rejuvenator (denoted as 1T25 and 2T25, respectively). SARA (Saturates, Aromatics, Resins, Asphaltenes) fractionation and colloidal indices were used to assess compositional recovery. Both additives increased aromatic and resin contents while reducing asphaltenes. The 2T-modified binder achieved the highest colloidal stability (Ic = 0.29) and the most pronounced improvement in stability indicators (CI and Ic) among the tested systems. Complementary molecular dynamics (MD) simulations using the COMPASSII force field modeled the structural and thermodynamic behavior of RAP and rejuvenated systems. The 2T25 system exhibited higher density and more compact molecular packing, suggesting stronger cohesive organization and reduced free volume, whereas 1T25 showed greater molecular spacing and flexibility. RDF analysis and converged thermodynamic/structural trajectories (energy, temperature, cell length, and density stabilization) further supported rejuvenator-dependent rearrangement of packing during equilibration. Overall, MD acts as a mechanistic bridge that interprets experimental SARA/CI/Ic trends and supports design-oriented development of sustainable rejuvenators.

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• MakaleAçık Erişim2022Scopus SJRQ4/r/munzur/2376
  Molecular Structure, Vibrational, Spectral Investigation and Quantum Chemical DFT Calculations of Poly(N-isopropyl acrylamide-co-nbutyl methacrylate)

  Pihtili, Güzin; Hekim, Seda; Pekdemir, Mustafa Ersin

  A new copolymer poly(N-isopropylacrylamide-co-nbutylmethacrylate) was synthesized by free radical solution polymerization process using 2,2′-Azobis(2-methylpropionitrile) as an initiator in 1,4-dioxane at 70 °C. The structure of the copolymer was characterized by Fourier Transform Infrared Spectrometer (FTIR), the proton nuclear magnetic resonance (1H NMR), and the ultraviolet-visible spectroscopy (UV-vis) method. Theoretically, density functional theory (DFT) (B3LYP) was utilized to identify the molecular geometry and then examine the vibrational frequencies and electrical characteristics of this molecule, with the 6-31G basis set in the ground state. In dichloromethane solution, UV-vis spectra of the molecule were calculated using the Time-Dependent DFT method. 1H NMR chemical shifts have been calculated with GIAO approximation, and the calculated results show good agreement with experimental chemical shifts.

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