Analytical and Bioanalytical Electrochemistry is an international scientific journal, which is published online every 3 months (since 2009), every 2 months (since 2011) and monthly (since 2018) by Center of Excellence in Electrochemistry, University of Tehran Analytical and Bioanalytical Electrochemistry - 17 8 2025 08 01 Experimental and Theoretical Study of Piper Nigrum Seed: Isolation of Piperine, DFT/MD Adsorption Modeling and Nano-formulation as a Green Corrosion Inhibitor for Carbon Steel in 1.0 M HCl 696 720 733513 10.22034/abec.2025.733513 EN Suror W. Abduliridha Department of Chemistry, Faculty of Science, Urmia University, Urmia, Iran 0000-0002-1994-0508 K . Farhadi Department of Chemistry, Faculty of Science, Urmia University, Urmia, Iran Reza E. Sabzi Department of Chemistry, Faculty of Science, Urmia University, Urmia, Iran A.S Abdulnabi Department of Chemistry, College of Education for Pure Sciences, University of Basrah, Basrah, Iraq Journal Article 2025 10 07 <span style="mso-ascii-font-family: 'Times New Roman'; mso-ascii-theme-font: major-bidi; mso-hansi-font-family: 'Times New Roman'; mso-hansi-theme-font: major-bidi; mso-bidi-font-family: 'Times New Roman'; mso-bidi-theme-font: major-bidi; color: black;">This study presents an integrated experimental and theoretical investigation into the corrosion inhibition of carbon steel in 1.0 M HCl using Piper nigrum seed extract and its poly(lactic-co-glycolic acid) or PLGA-based nanoformulation. Electrochemical analyses revealed that the nanoencapsulated system markedly suppressed anodic dissolution and cathodic hydrogen evolution, achieving inhibition efficiencies above 90% across a wide concentration range. Surface characterization via SEM, TEM, EDS, and FTIR confirmed the formation of a compact, adherent protective layer, with distinct shifts in C=O, C–O, and aromatic vibrational bands evidencing chemisorption of phytochemicals and polymer-assisted encapsulation. Complementary density functional theory (DFT) calculations and molecular dynamics (MD) simulations demonstrated strong electron donation, favorable adsorption geometry, and stable inhibitor–metal interactions with adsorption energies exceeding −170 kJ/mol. The combined findings establish a robust mechanistic basis for the inhibitor’s performance, highlighting the synergistic benefits of phytochemical constituents and nanocarrier encapsulation. The results not only underscore the promise of Piper nigrum as an eco-friendly corrosion inhibitor but also demonstrate how nanoengineering strategies can advance green chemistry approaches to industrial corrosion mitigation.</span> https://www.abechem.com/article_733513_fb4435e6283d24fa49049cad7cdeec28.pdf