DFT-MD Simulations Research Articles

Investigating the optoelectronic behavior of graphene—mordant red conjugate through DFT calculations and MD simulations

Investigating the optoelectronic behavior of graphene—mordant red conjugate through DFT calculations and MD simulations

Experimental and molecular modeling approach on the corrosion behavior of mild steel in HCl solution with quinoxaline inhibitors

Two new quinoxaline derivatives namely (E)-3-(2-chlorostyryl)quinoxalin-2(1H)-one (CSQO) & (E)-3-(2-(thiophen-2-yl)vinyl)quinoxaline-2(1H)one (TVQO) were synthesized and identified through the following methods like infrared (IR) analysis, mass spectrometry,1H NMR and 13C NMR. Weight loss, electrochemical techniques [PDP&SIE], surface analytical techniques [SEM&UV-Visible], quantum chemical calculations [DFT], and MD simulations have all been used to examine the effectiveness of CSQO and TVQO in preventing the corrosion of mild steel. According to the findings of the experiments, the inhibitors CSQO and TVQO effectively suppress the corrosion of mild steel in 1 M HCl solution, with maximum corrosion inhibition of 97.0 and 95.5% at 10−3 M for CSQO and TVQO, respectively. Based on PDP investigations, CSQO and TVQO function as mixed-type inhibitors, and their adsorption on the MS surface follows the Langmuir adsorption isotherm and the mode of adsorption is chemisorption. Both surface investigations (SEM and UV-Visible) have validated the protective layer that developed on the metal surface. DFT calculations and MD simulations were used to study the association between inhibitor molecular structure [CSQO and TVQO] and inhibitory efficacy, and they closely match the experimental findings.

Elaboration and investigation of formulated polymer composites as some potential anticorrosion coatings for brass surface in 3.5% NaCl solution: theoretical approaches

ABSTRACT Polymer composite derivatives [(TGEMM/MDA/0%, TGEMM/MDA/6%, TGP/MDA/0%, and TGP/MDA/6%)] were elaborated through using tetraglycidyl ether of methyl-α-D-mannopyranoside (TGEMM) and 2,3,4,5-tetraglycidyloxy pentanal (TGP) as matrices, methylene dianiline (MDA) as curing agent and glass system (1-x) (2Bi2O3 - B2O3) - x BaO (with x = 0% and 6%) as filler. Different composites prepared were investigated as some potential anticorrosive protection coatings for brass electrode in sodium chloride medium (3.5% NaCl). Polymer composite coatings were characterized using FTIR spectroscopy, SEM/EDS, EFM, PDP, and EIS techniques. The anticorrosive protection efficiencies increase with increasing charge incorporated in composites, in the following order: TGP/MDA/0% < TGEMM/MDA/0% < TGP/MDA/6% < TGEMM/MDA/6% and the later achieving a maximum of 90.67% (EFM), 95.45% (PDP), and 97.86% (EIS), respectively. SEM/EDS characterization suggests a smooth surface in the presence of composite derivatives, which is more significant in the presence of TGEMM/MDA/6%. DFT calculations and MD simulations confirm the data obtained by experimental study and offer insights into its structural properties.

Tracking the Molecular-Scale Mechanistic Pathway of Trapping-Bonding CTAB/Fe3O4-AS for High-Performance Cr(VI) Adsorption

Cr(VI) contamination threatens the environment and health, necessitating urgent, sustainable removal solutions. Composite biological adsorbents are promising, yet the molecular-level adsorption mechanisms remain unclear. This gap in understanding hinders the development and application of more efficient biological adsorbent materials. Here, we propose a magnetic composite adsorbent based on Aspergillus niger spores (CTAB/Fe3O4-AS) to track the trapping-bonding mechanisms of Cr(VI) on its surface. Characterization analysis showed that Fe3O4 nanoparticles and CTAB form a stable magnetic shell and an outermost quaternary ammonium layer on the spore surface. This synergistic structure enhanced the Cr(VI) adsorption capacity to 186 mg·g−1 at pH 2.0 in solution and achieved a Cr(VI) removal rate exceeding 99 % in electroplating wastewater, with dosage of 1.8 g·L−1 after 180 min. CTAB/Fe3O4-AS selectively removes Cr(VI) from acidic wastewater, with selectivity coefficients of KCr/Zn = 1334 and KCr/Cu = 2661. Cr(VI) removal occurs mainly through chemical adsorption via heterogeneous processes. DFT calculations and MD simulations visualize reaction pathways and interaction strengths at the molecular scale. The quaternary ammonium cation group ((CH3)4-N+) in CTAB traps Cr(VI) ions electrostatically, transferring them to the spore surface. Electron-donating groups (–COO, –NH-) on the spores reduce Cr(VI) to Cr(III). Amide groups in chitin create optimal coordination sites for Cr(III) by twisting, with nitrogen atoms forming stable complexes through coordination bonds with Cr(III)’s vacant orbitals. This study not only developed an efficient microbial-based composite adsorbent but also proposed a novel synergistic adsorption mechanism: electrostatic trapping–reduction–coordination bonding. This provides valuable insights for developing more efficient and applicable heavy metal ion adsorbent materials in the future.

Molecular simulation of the slurrying mechanism in microplastic semi-coke water slurry.

This study explores the interaction between particles in microplastic semi-coke water slurry at the molecular level using molecular simulation methods, specifically DFT calculations and MD simulations. In addition, the experiment of slurry preparation was carried out to study the viscosity and stability of the slurry. The electrostatic potential analysis shows that the interaction between microplastics and dispersant molecules occurs on atoms with large electronegativity or oxygen-containing functional groups, and the energy gap of frontier molecular orbitals indicated that PVC interacts most easily with the dispersant (0.39eV), followed by PS (1.08eV) and PET (3.65eV). In addition, it is also noted that due to the steric hindrance effect, the adsorption energy was opposite to the DFT calculation results: PET was - 213.338kcal/mol (NNO) which was highest, followed by PS (- 107.603kcal/mol, NNO), and PVC (NNO) was lowest which was - 94.808kcal/mol. And RDF shows similar results, which the probability of water molecules in the PET system was the highest, followed by PS, and finally, PVC. The MD results are consistent with the viscosity and stability characterization results of the slurry which PET has the lowest viscosity of 87.3mPa·s. Finally, this study provides new ideas for the treatment of microplastics and the improvement of the performance of semi-coke water slurry and reveals the interaction mechanism between microplastics and semi-coke water slurry. All calculations were performed using Materials Studio (MS) version 2020 software, BIOVIA Corporation. The DFT calculation was carried out through the DMol3 module. The DFT calculations include electron density, electrostatics, orbitals, and population analysis. In DMol3 module, the GGA-PBE function was selected to consider gradient changes in density in the simulated calculation. The DFT-D correction was selected, and all electrons were calculated by DNP for accurate core potentials and the DNP file was 4.4. MD simulation was performed through the Forcite module. MD simulation mainly focuses on relative concentration distribution analysis, radial distribution function, and adsorption energy calculation. All molecular geometry optimizations are performed in the Forcite module. In the molecular dynamic part, all simulations used PCFF forcefield. The NVT ensemble was adopted and using the Nosé thermostat.

Modeling Vibrational Sum Frequency Generation Spectra of Interfacial Water on a Gold Surface: The Role of the Fermi Resonance.

Studying the hydrogen bonding structure of H2O at the metal-water interface is a highly complex yet fascinating endeavor. The intricate interactions and diverse orientations of water molecules on metal surfaces with varying potentials pose a significant challenge in elucidating the coupling between O-H stretching and H-O-H bending modes. In this study, we employed DFT-MD simulation to explore how the orientation of interfacial water molecules changes with the applied potential on the Au(111) surface. Based on the surface-specific velocity-velocity correlation function (ssVVCF) formula, we calculated vibrational sum frequency generation (VSFG) spectra for the O-H stretches. We found that three assigned peaks (∼3300, ∼3450, and 3650 cm-1) shifted toward lower frequencies as the potential moved toward more negative values. Our results align remarkably well with experimental Raman spectroscopy data. Notably, our VSFG analysis revealed a significant change in the VSFG spectra of the hydrogen-bonded O-H groups (∼3300 cm-1), switching from a negative to a positive sign with decreasing potential. This alteration suggests a substantial change in the orientation of these low-frequency O-H groups owing to their increased interactions with the Au surface. In contrast, the orientations of both the high-frequency O-H groups (∼3450 cm-1) and the dangling O-H groups (∼3650 cm-1) remained unaffected by the applied potentials. Furthermore, our analysis of the decomposed vibrational density of states (VDOS) for the H-O-H bending mode uncovered the coupling between the H-O-H bending and O-H stretching vibrations, known as the Fermi resonance. Our work suggests that the H-O-H bending vibration becomes restricted when water molecules transition from the ″one-H-down″ to the ″two-H-down″ conformation, leading to a redshift in the O-H stretching vibration through the Fermi resonance. By constructing the VSFG and decomposed VDOS spectra, we gained valuable insights into the structural changes that Raman spectra alone cannot fully interpret. Specifically, our analysis revealed the critical role of the Fermi resonance effect in shaping the spectroscopic signature of interfacial water molecules on the Au(111) surface.

Rationalization of a Streptavidin Based Enantioselective Artificial Suzukiase: An Integrative Computational Approach.

An Artificial Metalloenzyme (ArM) built employing the streptavidin-biotin technology has been used for the enantioselective synthesis of binaphthyls by means of asymmetric Suzuki-Miyaura cross-coupling reactions. Despite its success, it remains a challenge to understand how the length of the biotin cofactors or the introduction of mutations to streptavidin leads the preferential synthesis of one atropisomer over the other. In this study, we apply an integrated computational modeling approach, including DFT calculations, protein-ligand dockings and molecular dynamics to rationalize the impact of mutations and length of the biotion cofactor on the enantioselectivities of the biaryl product. The results unravel that the enantiomeric differences found experimentally can be rationalized by the disposition of the first intermediate, coming from the oxidative addition step, and the entrance of the second substrate. The work also showcases the difficulties facing to control the enantioselection when engineering ArM to catalyze enantioselective Suzuki-Miyaura couplings and how the combination of DFT calculations, molecular dockings and MD simulations can be used to rationalize artificial metalloenzymes.

AsIII Selectively Induces a Disorder-to-Order Transition in the Metalloid Binding Region of the AfArsR Protein.

Arsenic is highly toxic and a significant threat to human health, but certain bacteria have developed defense mechanisms initiated by AsIII binding to AsIII-sensing proteins of the ArsR family. The transcriptional regulator AfArsR responds to AsIII and SbIII by coordinating the metalloids with three cysteines, located in a short sequence of the same monomer chain. Here, we characterize the binding of AsIII and HgII to a model peptide encompassing this fragment of the protein via solution equilibrium and spectroscopic/spectrometric techniques (pH potentiometry, UV, CD, NMR, PAC, EXAFS, and ESI-MS) combined with DFT calculations and MD simulations. Coordination of AsIII changes the peptide structure from a random-coil to a well-defined structure of the complex. A trigonal pyramidal AsS3 binding site is formed with almost exactly the same structure as observed in the crystal structure of the native protein, implying that the peptide possesses all of the features required to mimic the AsIII recognition and response selectivity of AfArsR. Contrary to this, binding of HgII to the peptide does not lead to a well-defined structure of the peptide, and the atoms near the metal binding site are displaced and reoriented in the HgII model. Our model study suggests that structural organization of the metal site by the inducer ion is a key element in the mechanism of the metalloid-selective recognition of this protein.

A Comparative Study of Graphynes for Sensing of Gasses (SO2 &amp; Acetylene) Using DFT Calculations and MD Simulations

A Comparative Study of Graphynes for Sensing of Gasses (SO2 &amp; Acetylene) Using DFT Calculations and MD Simulations

Hydration Structure of 102No2+: A Density Functional Theory-Molecular Dynamics Study.

The hydration structure of No2+, the divalent cation of nobelium in water, was investigated by ab initio molecular dynamics (MD) simulations. First, a series of benchmark calculations were performed to validate the density functional theory (DFT) calculation methods for a molecule containing a No atom. The DFT-MD simulation of the hydration structure of No2+ was conducted after the MD method was validated by simulating the hydration structures of Ca2+ and Sr2+, whose behavior was previously reported to be similar to that of No2+. The model cluster containing M2+ (M = Ca, Sr, or No) and 32 water molecules was used for DFT-MD simulation. The results showed that the hydration distance of No2+ was intermediate between those of Ca2+ and Sr2+. This trend in the hydration distance is in good agreement with the elution position trend obtained in a previous radiochemical experiment. The calculated No-O bond lengths in the optimized structure of [No(H2O)8]2+ was 2.59 Å, while the average No-O bond length of [No(H2O)8]2+ in water by DFT-MD was 2.55 Å. This difference implies the importance of dynamic solvent effects, considering the second (and further) coordination sphere in the theoretical calculation of solution chemistry for superheavy elements.

Electrical conductivity of hydrogen plasmas: Low-density benchmarks and virial expansion including e–e collisions

An improved virial expansion for the low-density limit of the electrical conductivity σ(T,n) of hydrogen as the simplest ionic plasma is presented. Quantum statistical methods provide exact values for the lowest virial coefficients, which serve as a benchmark for analytical approaches to electrical conductivity as well as for numerical results from density functional theory-based molecular dynamics simulations (DFT-MD) or path-integral Monte Carlo simulations. The correction factor introduced by Reinholz et al. [Phys. Rev. E 91, 043105 (2015)] is applied to describe the inclusion of electron–electron collisions in DFT-based calculations of transport coefficients. As a benchmark, the first virial coefficient is correctly described with this approach. The value of the second virial coefficient is discussed, and questions about its value according to DFT-MD simulations are addressed.

Initial Decomposition Mechanism of NH3OH+N5- Crystal under Thermal and Shock Loading: A First-Principles Study.

NH3OH+N5- is a novel energetic material (EM) which has attracted much interest for its promising performances, including high energy density, high density, low sensitivity, and low toxicity. In this study, the initial decomposition mechanism of NH3OH+N5- crystal was investigated under thermal and shock loading by molecular dynamics simulation. First, programmed heating and constant temperature simulations were carried out by molecular dynamics simulation on the basis of density functional theory (DFT-MD). Results indicated that the initial decomposition reactions of NH3OH+N5- could be described by three reactions: proton transfer, ring-opening reaction, and cation decomposition and recombination, and three pathways of ring-opening reaction were found, including the ring-opening of N5-, HN5, and H2N6. The first two reactions are the main pathways that produce N2 molecules. Furthermore, we carried out DFT-MD simulations to study the shock decomposition behaviors of NH3OH+N5-, and three initial steps were proposed: N5-, HN5, and N6 ring-opening. The fewer N5- and HN5 ring-opening reactions were found during the shock simulation, accompanied by a significant change in the N5- bond angle. What's more, the transition states of decomposition reactions were investigated through quantum chemical calculations. The results revealed that the proton transfer reaction exhibits lower activation barriers compared to ring-opening reactions, and proton transfer would accelerate ring-opening reactions. In addition, the ring-opening reaction is the main energy-releasing reaction in the early stages of the decomposition. This work could promote the comprehension of the decomposition mechanism and energy release regularity of N5- ions.

Experimental and computational studies on the corrosion inhibition potential of a novel synthesized thiophene and pyridine-based 1,3,4-oxadiazole hybrid against mild steel corrosion in 1 N HCl.

A convenient synthesis of a novel 1,3,4-oxadiazole derivative, specifically known as, 2-(5-methylthiophen-2-yl)-5-(pyridin-3-yl)-1,3,4-oxadiazole (MTPO), is reported along with a comprehensive evaluation of its ability to inhibit the corrosion of mild steel (MS) in a 1 N HCl environment using weight loss, EIS, PDP, SEM, EDX, and UV-Vis spectroscopy. The investigated inhibitor expressed excellent inhibition efficiency (99.05% at 500ppm, 298K) with a mixed-type inhibitory mechanism as demonstrated by the PDP technique. Furthermore, MTPO followed Langmuir adsorption isotherm, which provides insights into the adsorption phenomena, demonstrating that it exhibits superior adsorption behavior on the MS surface compared. In silico investigations, using DFT computation and MD simulation complements the experimental outcomes revealing strong adsorbing attributes of the MTPO hybrid with the ω - and ω + values of 8.8882eV and 4.4787eV, respectively. In addition, the radial distribution function also addressed the chemisorption behavior of MTPO. This article also takes into consideration the various ways in which the inhibitor interacts with the mild steel, offering potential insights for developing strategies to mitigate metal dissolution in acidic environments.

The influence of ionic liquids with heterocyclic cations on CO2 hydrates formation

Kinetic characteristics of CO2 hydrates formation in the presence of eight ionic liquids with heterocyclic cations and [PF6]- anion were experimentally investigated here. It is found that the imidazolium ionic liquids with short substituted alkyl chains can inhibit CO2 hydrates formation. Increasing the alkyl chain length can alleviate the nucleation inhibition effect, and 1-hexadecyl-3-methylimidazolium hexafluorophosphate([C16mim][PF6]) with a concentration of 10 wt% even shows a slight promotion effect comparing to the pure water. In contrast, adding pyrrolidinium, piperidinium and pyridinium ionic liquids increases the nucleation temperatures, shortens the induction times and enhances the CO2 consumption. Based on DFT calculations and MD simulations, it is inferred that the strong binding energy between H2O and 1-ethyl-imidazolium hexafluorophosphate([Emim][PF6]) plays a main role on its inhibition behavior during CO2 hydrates formation. The H2O-H2O RDF curves of N-butyl pyridinium hexafluorophosphate([OPy][PF6]), N-butyl-N-methylpiperidinium hexafluorophosphate([PP14][PF6]) and N-butyl-N-methylpyrrolidinium hexafluorophosphate([PY14][PF6]) aqueous systems exhibit three peaks which become intensified and narrow with time, while [Emim][PF6]-containing system only has a single peak due to its strong interaction with water and thus inhibits the water-water attraction. In addition, RDF peaks of H2O–[PF6]- become weak gradually with time, implying that the anion [PF6]- does not engage in the structures of water cages.

Experimental and computational chemistry investigation of the molecular structures of new synthetic quinazolinone derivatives as acid corrosion inhibitors for mild steel

Two new organic compounds, namely, 3-(2-(2-chloroethoxy)ethyl)-2-phenylquinazolin-4(3H)-one (QZ-H) and 3-(2-(2-chloroethoxy)ethyl)-2-(4-chlorophenyl)quinazolin-4(3H)-one (QZ-Cl) were synthesized based on quinazolinone derivatives, and their chemical structures were identified using non-instrumental analytical methods such as proton and carbon nuclear magnetic resonance (1H NMR and 13C NMR). After successfully synthesizing and spectrally characterization, they were tested for mild steel protection in 1.0 M HCl medium. In addition, their anticorrosion characters and molecular structure-activity relationship were evaluated using the classical electrochemical and theoretical methods, respectively. Experimental studies showed that these compounds are good corrosion inhibitors, where their inhibition efficiencies increase with their concentrations to reach a maximum of 87.75 % and 88.76 % at 10−3 M of QZ-H and QZ-Cl, respectively. It is also found that these products react as mixed-type inhibitors. In addition, the estimated activation parameters indicate that the dissolution process of mild steel is endothermic and the products act via physical adsorption on metallic surface according to the Langmuir isotherm. Finally, the theoretical studies using DFT calculations and MD simulations authorize the experimental results and the order of inhibition efficiency.

Investigate the significance of DES to enhance the solubility of noscapine: DFT calculations, MD simulations, and experimental approach

Investigate the significance of DES to enhance the solubility of noscapine: DFT calculations, MD simulations, and experimental approach

Tailoring poly(2-ethyl-2-oxazoline) towards effective mitigation of chloride-induced dissolution of S235JR steel: The synergistic contributions of potassium iodide and myristyl trimethylammonium bromide

Organic compounds that exhibit little or no toxicity, have high solubility properties, and are affordable are highly sought after as metal corrosion inhibitors. The key to formulating an effective and economically viable corrosion inhibitor is the identification of compounds with strong synergistic effects. The synergistic inhibition of S235JR carbon steel in 1 M HCl by poly(2-ethyl-2-oxazoline) (PO), KI, and myristyl trimethylammonium bromide (MTAB) is studied. The durability of the PO + KI + MTAB blend is examined for up to 72 h. Results reveal an average inhibition efficiency (η) of 80 % for PO at 1000 mg/L. Adding 5 mg/L KI or MTAB to 1000 mg/L PO raised η to 97 % or 94 % from EIS measurements. PO(1000 mg/L) + KI(5 mg/L) + MTAB(5 mg/L) produced ∼ 99 % inhibition and kept the corrosion rate at 0.09 mm/y for up to 72 h. Spectroscopic and computational studies reveal PO interacted with the steel surface making use of the carbonyl functional group. The DFT calculations and MD simulations confirm the favorable tendency of the PO molecule to adsorb on the metal surface and the synergistic adsorption with KI and MTAB. Furthermore, SEM and AFM results confirm the high inhibitive performance of the blend. PO + KI + MTAB blend is highly recommended for long-term acid pickling of a metal surface and acid cleaning of plants.

The structural evolution of CL-20-based energetic host–guest solvates at decomposition temperature according to the perceptions of THz spectroscopy

This work employed variable-temperature THz spectroscopy to analyze the structural evolution of host–guest energetic CL-20/H2O2 and CL-20/H2O solvates, as well as the mechanism of intermolecular interactions using DFT calculation and MD simulation.

Unravelling performance of honeycomb structures as drug delivery systems for the isoniazid drug using DFT-D3 correction dispersion and molecular dynamic simulations.

In this study, the potential of aluminum nitride (h-AlN), boron nitride (h-BN) and silicon carbide (h-SiC) nanosheets as the drug delivery systems (DDS) of isoniazid (INH) was scrutinized through density functional theory (DFT) and molecular dynamic (MD) simulations. We performed DFT periodic calculations on the geometry and electronic features of nanosheets adsorbed with INH by the DFT functional (DZP/GGA-PBE) employed in the SIESTA code. In the energetically favorable model, an oxygen atom of the C-O group of the INH molecule interacts with a Si atom of the h-SiC at 2.077 Å with an interaction energy of -1.361 eV. Charge transfer (CT) calculation by employing the Mulliken, Hirshfeld and Voronoi approaches reveals that the monolayers and drug molecules act as donors and acceptors, respectively. The density of states (DOS) calculations indicate that the HOMO-LUMO energy gap (HLG) of the h-SiC nanosheet declines significantly from 2.543 to 1.492 eV upon the adsorption of the INH molecule, which causes an electrical conductivity increase and then produces an electrical signal. The signal is linked to the existence of INH, demonstrating that h-SiC may be an appropriate sensor for INH sensing. The decrease in HLG for the interaction of INH and h-SiC is the uppermost (up to 41%) representing the uppermost sensitivity, whereas the sensitivity trend is σ(h-SiC) > σ(h-AlN) > σ(h-BN). Quantum theory of atoms in molecules (QTAIM) investigations is employed to scrutinize the nature of the INH/nanosheet interactions. The QTAIM analysis reveals that the interaction of the INH molecule and h-SiC has a partially covalent nature, while INH/h-AlN model electrostatic interaction occurs in the system and noncovalent and electrostatic interaction for the INH/h-BN model. Finally, the state-of-the-art DFT-MD simulations utilized in this study can mimic ambient conditions. The results obtained from the MD simulation show that it takes more time to bond the INH drug and h-SiC, and the INH/h-SiC system becomes stable. The results of the current research demonstrate the potential of h-SiC as a suitable sensor and drug delivery platform for INH drugs to remedy tuberculosis.

Quasi-Discrete Pore Engineering via Ligand Racemization in Metal-Organic Frameworks for Thermodynamic-Kinetic Synergistic Separation of Propylene and Propane.

The adsorptive separation of propylene and propane offers an energy-efficient alternative to the conventional cryogenic distillation technology. However, developing porous adsorbents with both high equilibrium and kinetic selectivity remains extremely challenging due to the similar size and physical properties of these gases. Herein, this work reports a ligand racemization strategy to construct quasi-discrete pores in MOFs for a synergistically enhanced thermodynamic and kinetic separation performance. The use of enantiopure l-malic acid versus racemic dl-malic acid as ligands afforded isoreticular Ni-based MOFs with contrasting one-dimensional channels (l-mal-MOF) and quasi-discrete cavities connected by small windows (dl-mal-MOF). The periodic pore constrictions in dl-mal-MOF significantly increased the differentiation in diffusion rates and binding energies between propylene and propane. dl-mal-MOF exhibited an exceptional propylene uptake of 1.82 mmol/g at 0.05 bar and 298 K along with an ultrahigh equilibrium-kinetic combined selectivity of 62.6. DFT calculations and MD simulations provided insights into the synergistic mechanism of preferential propylene adsorption and diffusion. Breakthrough column experiments demonstrated the excellent separation and high-purity recovery of propylene over propane on dl-mal-MOF. The robust stability and facile regeneration highlight its potential for propylene purification applications.