Increase In Activation Energy Research Articles

Dependence of Thermally Activated Relaxation of Crystalline Stems on the Molecular Topology at Crystalline/Amorphous Interfaces in Polyethylene.

We investigate the relaxation dynamics of crystalline stems in relation to the molecular topology of the crystalline/amorphous interface, employing coarse-grained molecular dynamics. To efficiently generate model semicrystalline systems of linear polyethylene with a realistic interphase morphology, we simplified the Monte Carlo method by introducing molecular dynamics for faster relaxation. The structural properties of the generated systems are validated against experimental measurements, theoretical predictions, and existing simulation data. The models suggest that the probability distribution of loop-entry sites on the lamellar surface can be described by a power law in terms of the distance between the entry sites. By considering realistic interphase morphology, we are able to improve the prediction of the overall activation energy for the relaxation of crystalline stems, aligning it closely with experimental measurements. The largest model predicts that crystalline stems connected via large loops, i.e., those that exceed the entanglement length, and long tails are associated with increased activation energy; whereas stems connected to shorter tails show the lowest activation energy. These predictions can guide the future development of tougher semicrystalline polymers by providing insights into how amorphous chain morphology contributes to the activation energy and the relaxation dynamics of crystalline chains.

On the Electrochemical Properties of Poly(Vinylidene Fluoride)/Polythiophene Blends Doped with Lithium‐Based Salt

AbstractIn this study, polymer blends of polythiophene (PTH) and poly(vinylidene fluoride) (PVDF) are investigated by focusing on their structural and electrochemical characteristics. These blends displayed immiscibility confirmed through field emission scanning electron microscopy (FE‐SEM) and interaction assessments. PTH's role as a plasticizer is evident, diminishing crystallinity. A rise in PTH level led to a lower glass transition temperature and a higher melting point, suggesting reduced intermolecular forces and increased polymer chain flexibility. Conversely, a dispersed phase presence elevated the melting point, restricting chain movement and crystallization. The thermal properties of blends are enhanced by increased PTH content. Applying the Vogel–Tammann–Fulcher model to ionic conductivity measurements, it observed a direct relationship between temperature and free volume, impacting conductivity and ion transport numbers. Certain materials exhibit increased activation energies, indicating substantial thermodynamic barriers to local motion. Higher PTH content within the PVDF matrix notably increased the lithium ion transfer number from 0.22 to 0.71, a change tied to the C–S–C structure of polythiophene. However, elevated PTH levels also led to diminished negative charge transfer and ionic conductivity in the PTH‐PVDF blend compared to pure PVDF, likely due to an ionic conduction hindrance.

Carbon Nanoparticle Oxidation by NO2and O2: Chemical Kinetics andReaction Pathways.

Carbon nanoparticle interactions with gases are central to many environmental and technical processes, but the underlying reaction kinetics and mechanisms are not well understood. Here, we investigate the oxidation and gasification of carbon nanoparticles by NO2and O2under combustion exhaust conditions. We build on a comprehensive experimental data set and use a kinetic multilayer model (KM-GAP-CARBON) to trace the uptake and release of gas molecules alongside the temporal evolution of particle size and surface composition. The experimental results are captured by a model mechanism that involves different types of carbon atoms (edge/plane-like) and the formation of a reactive oxygen intermediate (activated CO complex) as the rate-limiting step. A transition between distinct chemical regimes driven by NO2at lower temperatures and O2at higher temperatures is reflected by an increase in the observable activation energy from ~60 kJ/mol to ~130 kJ/mol. We derive energy profiles for three alternative reaction pathways that involve uni- or bimolecular decomposition of reactive oxygen intermediates.

Carbon Nanoparticle Oxidation by NO2 and O2: Chemical Kinetics and Reaction Pathways

Carbon nanoparticle interactions with gases are central to many environmental and technical processes, but the underlying reaction kinetics and mechanisms are not well understood. Here, we investigate the oxidation and gasification of carbon nanoparticles by NO2 and O2 under combustion exhaust conditions. We build on a comprehensive experimental data set and use a kinetic multilayer model (KM‐GAP‐CARBON) to trace the uptake and release of gas molecules alongside the temporal evolution of particle size and surface composition. The experimental results are captured by a model mechanism that involves different types of carbon atoms (edge/plane‐like) and the formation of a reactive oxygen intermediate (activated CO complex) as the rate‐limiting step. A transition between distinct chemical regimes driven by NO2 at lower temperatures and O2 at higher temperatures is reflected by an increase in the observable activation energy from ~60 kJ/mol to ~130 kJ/mol. We derive energy profiles for three alternative reaction pathways that involve uni‐ or bimolecular decomposition of reactive oxygen intermediates.

Analysis of differential scanning calorimetry data for aged plutonium.

Differential scanning calorimetry data for samples of a 52 year old plutonium alloy with 3.3 at. % Ga that were heated beyond the melting point is analyzed using transition state theory to find activation energies for the δ to ɛ and ɛ to liquid phase transitions. A Bayesian statistical method involving a Gaussian process model is used to find mean values and confidence intervals for the activation energies. The activation energy for the δ to ɛ phase transition increases by 3.3 ± 3.8% per decade, relative to the case when all age related plutonium lattice point defects have been removed through annealing. The corresponding increase in activation energy for the ɛ to liquid transition is shown to be 7.1 ± 1.8% per decade. It is postulated that the change in activation energy with age for both phase transitions is caused, in part, by the accumulation of the same type of lattice point defects associated with the observed increase in elastic bulk modulus over time.

Novel 2D/3D Heterojunction for UV Light‐Emitting Diodes Using Hexagonal Boron Nitride as Hole Injection Layer

The AlGaN materials system has been extensively studied in order to improve the efficiency of UV‐B and UV‐C light‐emitting diodes (LEDs). While progress has been made, significant challenges remain at shorter wavelengths. Most notably, increased Al composition for shorter‐wavelength operation results in increased activation energy of Mg dopants, resulting in low p‐doping. Although p‐doped h‐BN, with a bandgap of 5.9 eV, has been proposed as a potential replacement of p‐doped AlGaN, there have not been demonstrations of LEDs fabricated from p‐doped h‐BN/AlGaN heterostructures. Such unique heterostructures combine 2D p‐doped h‐BN materials with 3D AlGaN materials. Herein, fabrication and characterization of p‐doped h‐BN/AlGaN multiple quantum wells (MQWs)/n‐AlGaN LEDs, demonstrating emission of light at 290 nm corresponding to the AlGaN MQWs, with weaker emission at 262 nm corresponding to the AlGaN barrier, are reported. These results conclusively show hole injection through p‐doped h‐BN into AlGaN and provide a proof of concept that p‐doped h‐BN can be an alternative hole injection layer for UV LEDs.

Analysis of activation energy, chemical reaction, and variable density on magnetically driven heat transportation: Applications in nanofluid lubrication and machining

The importance of this investigation is to examine the heat and mass transportation of magneto nanofluid movement along a heated sheet with exponential temperature-dependent density, entropy optimization, thermal buoyancy, activation energy, and chemical reaction aspects. The influence of these factors in cutting tools by means of machining and nanofluid lubrication is a significant process in cutting zone, chip cleaning, lubricating, and cooling productivity in milling. The corresponding energy activation and chemical process are essential to understand the thermal behavior of nanofluid. The appropriate transformations are used to solve nonlinear partial differential equations within the framework of ordinary differential equations using stream functions and similarity variables. The Keller box method is employed to efficiently solve these equations computationally under the Newton–Raphson approach. Through tables and figures, the fluid velocity, temperature distribution, and concentration consequences are sketched using various controlling parameters. It is seen that the fluid temperature function increases with noticeable amplitude as the Eckert factor, variable density, chemical-reaction, and activation energy increase. It is found that the noticeable enhancement in heat and mass transportation is deduced for maximum Brownian motion and thermophoresis. This work is important in various applications such as cutting fluids, drilling, brake oil, engine oil, minimum quantity lubrication, enhanced oil recovery, and controlled friction between the tool-chip and tool-work during machining operations.

Effect of nano silicon nitride integration on the curing performance of DGEBA epoxy matrix at ambient temperature

Epoxy curing requires substantial thermal energy input and is constrained by the specimen’s scale, shape, and design, especially with autoclave processing. This challenge is addressed in the present study by incorporating Silicon Nitride (SiN) nanoparticles into an epoxy matrix to enhance curing efficiency at room temperature. High-resolution transmission electron microscopy (HR-TEM) demonstrated a uniform dispersion of nanofillers within the epoxy, indicating improved mechanical and thermal stress transfer between the matrix and the filler. The interphase thickness, determined to be 1.16 nm using Lipatov’s theory and differential scanning calorimetry (DSC) thermograms, suggests excellent matrix-filler interaction and a significant increase in cross-link density. Thermogravimetric analysis (TGA) revealed an increase in activation energy by 63 %, 101 %, and 113 % at heating rates of 10, 20, and 30 °C/min, respectively, indicating enhanced thermal stability of the nanocomposite. Additionally, the char yield increased by 7 %, 18 %, and 22 % at the same heating rates, signifying the formation of effective crosslinks, leading to a higher proportion of solid remnants rather than volatiles during degradation.

Solvent diffusion mechanism of gun propellant revealed through molecular dynamics simulation

Drying is an important operational unit in the preparation of nitrocellulose-based gun propellant, which affects the drying quality and drying rate of the product. The diffusion properties of solvents during the drying process determine the rate of internal solvent removal from the gun propellant, so the diffusion behaviors of ethanol and acetone in the gun propellant were investigated based on molecular dynamics simulations. Three models of single-, double- and triple-base gun propellant components were established, and the interactions between the solvent and the components of gun propellant were investigated by radial distribution function, hydrogen bonding and interaction energy calculations, and the free volumes, diffusion coefficients and the activation energies of the solvents were used to describe the solvent diffusion performances. The results showed that the interaction between ethanol and the components of the gun propellant was mainly hydrogen bonding, and the interaction between acetone and the components was mainly van der Waals forces. When the mass ratio of ethanol and acetone is 1:1, the interaction energy between ethanol and the components is greater due to the presence of strong hydrogen bonding, which resulted in a higher diffusion activation energy of ethanol. However, since the molecular volume of ethanol is higher than that of acetone, it makes the diffusion coefficient of ethanol larger. Compared with single-base gun propellant, after adding nitroglycerin and nitroguanidine, the free volume fraction decreases, the sum of the interaction energies between the solvent and the components in gun propellant increases, and the diffusion activation energy increases. Hence, this present work regarding the study of solvent diffusion mechanism of gun propellant can provide theoretically guiding suggestion to the actual drying process and manufacture of gun propellant.

Enhanced stability in Co0.8Ni0.2/NDMCS catalysts: Carbon nitride encapsulation for robust hydrogen generation

Catalytic hydrolysis of NaBH4 is a promising method for "on-demand" hydrogen generation, with cobalt catalysts playing a key role due to their high hydrogen generation rates. However, rapid cobalt dissolution and poor recycling hinder stable hydrogen production. This study presents a dual-mode stabilization technique using carbon nitride encapsulation to address these challenges. Co0.8Ni0.2 alloy nanoparticles (NPs) are confined within N-doped mesoporous carbon spheres (NDMCS) and encapsulated with a carbon nitride shell (∼ 5 nm thick). XPS results reveal strong non-classical metal-support interaction, increasing activation energy from 38.82 to 44.6 kJ mol−1, which controls cobalt's reactivity, leading to excellent recycling efficiency (90 % retention of initial rate, no change in particle size) in high-concentration reactants (2 %NaBH4 + 2 %NaOH). The retention rate drops to 26.8 % without this stabilization due to rapid metal dissolution. This stability of Co0.8Ni0.2 alloy in alkaline conditions has significant practical implications for hydrogen generation and other electrochemical applications.

Thickness dependence and crystallization properties of amorphous GeTe thin films on silicon dioxide

Radio frequency magnetron sputtering was used to prepare the amorphous GeTe thin films on silicon dioxide and the thickness effects on the crystallization behavior were investigated. With the film thickness reducing, the crystallization temperature, crystallization activation energy, amorphous and crystalline resistance increase remarkably, indicating the great improvement in thermal stability and power consumption. Ozawa’s model was used to estimate the crystallization kinetics of GeTe thin films, it shows that nucleation and grain growth occur simultaneously, and grain growth dominates ultimately. XRD analysis demonstrated that the grain size can be reduced and the crystallization process of GeTe thin film can be inhibited with the film thickness decreasing. Furthermore, the thinner film has smaller resistance drift index and surface roughness, which are beneficial to improve the reliability of storage device. T-type phase change memory devices based on 25 nm GeTe thin film were fabricated by 0.13 μm CMOS technology, and the current–voltage and resistance-voltage characteristics demonstrate the excellent electrical performance, including the fast resistance switching between SET and RESET processes, low threshold current and voltage. All the results proved the strong dependency relationships between the crystallization properties and film thickness of GeTe thin film, which paves the way for developing high-density phase change memory in the fields of big data and artificial intelligence.

Intercalation modified nano zirconium phosphate inhibitor for inhibiting coal spontaneous combustion

The synthesis and characterization of a modified zirconium phosphate (MZrP) nano-inhibitor for spontaneous coal combustion inhibition were explored through isooctylamine intercalation. Using oxidation experiment, FTIR and SEM, the variation rules of the characteristic parameters of the different coal samples were investigated. It was observed that MZrP exhibited enhanced dispersion within the coal matrix post-intercalation modification. As the MZrP concentration increased, there was a notable decrease in oxygen consumption rate, gas production concentration, and active group content in the coal, alongside a significant increase in apparent activation energy and inhibition efficacy. This enhanced inhibition is attributed to two primary mechanisms. Firstly, the hydrophilic nature of MZrP allows for its uniform distribution on the coal surface and within internal pores, creating a dense carbonized layer. This layer effectively retains moisture and isolates oxygen, enhancing physical inhibition. Secondly, MZrP inhibitor is thermally decomposed into phosphoric acid and its phosphoric acid derivatives, which can effectively capture the H- and -OH in the coal, and strengthens the inactivation of its reactive free radicals. The optimal inhibition was observed in coal samples treated with 6 wt% MZrP, exhibiting an average inhibition rate of 62.2 %, coupled with the lowest rates of gas production and oxygen consumption.

Evaluation of Grafting Parameters of Styrene onto Alkaline Modified Sugarcane Bagasse using Fe2+/H2O2 and Fe2+/H2O2-N2H4 initiator systems and Characterization of the Hydrolyzed Grafted Polystyrene Chains

Cellulose the most abundant natural fibre can be modified, via grafting with vinyl monomers, in homogenous or heterogeneous reaction medium. Therefore, the objective of this paper was to study the grafting parameters of styrene onto alkaline modified sugarcane bagasse using Fe2+/H2O2 and Fe2+/H2O2- N2H4 initiator systems and characterized the hydrolyzed grafted polystyrene chains for their viscometry and average molecular weight distributions using standard appropriate methods. The grafting parameters increases within 0.10-0.25 M styrene concentration in both initiator systems and initiator concentration within the range 1.0x10-3 to 6.0x10-3 for Fe2+/H2O2- N2H4 and 1.0x10-3 to 9.0x10-3 for Fe2+/H2O2 systems, albeit with higher values in the former system. These parameters decrease at higher monomer and initiator concentrations in both systems. The viscometry of hydrolyzed polystyrene chain prepared at optimum initiator concentrations and 0.10-0.30 M styrene concentration in both initiator systems are in the range (1.6416-4.5327 cP), (0.6416-3.5327 cP) and (73.2277-202.1927 cP) for relative, specific and inherent viscosities respectively, consistent with increases in activation energy of flow (1.24-5.30 KJmol-1) and average viscosity molecular weights (307.92-565.79 gmol-1) , these parameters decreases at higher monomer concentration in both initiator systems. The number and weight-average molecular weight distributions and polydispersity indices indicates that grafted polystyrene chains in Fe2+/H2O2 system are broader and more polydispersed than those for Fe2+/H2O2- N2H4 initiator system. The results showed that the hydrazine enhanced initiator system was more effective for the copolymerization reaction with polystyrene polydispersity indices comparable to those of synthetic chain-growth polymers.

A first-principles study of helium diffusion in aragonite under high pressure up to 40 GPa

Helium diffusion in carbonates under mantle pressure is crucial for understanding thermal and chemical evolution of mantle. Based on the density functional theory (DFT) and the the climbing image nudged elastic band (CI-NEB) method, we performed first-principles calculations of diffusion characteristics of helium in perfect aragonite crystal under high pressure to 40 GPa. Our results show that He diffusion behaviors are controlled by pressure, temperature and crystal size. The activation energy increases, and the diffusion coefficients decrease significantly under high pressure. Ea[100] increases from 176.02 kJ/mol to 278.75 kJ/mol, and Ea[001] increases from 195.89 kJ/mol to 290.43 kJ/mol, with pressure increasing from 20 GPa to 40 GPa. At 700 K, the diffusion coefficients at 40 GPa is 7 orders of magnitude lower than that at 20 GPa; and at 1000 K it decrease 5 orders of magnitude. To ensure that at least 90% helium is not lost, we synthesized the temperature obtained from cooling and heating processes and derive the 'stable temperature range' for helium in aragonite. The obtained results show that the stable temperature range is 22–76 ℃ at 0 GPa and 641–872 °C at 40 GPa, for the crystal of 100–2000 μm size. Besides, the travel time of helium in aragonite under high pressure increases rapidly with pressure increasing. Our calculations indicate that helium can be quantitatively retained in aragonite in the deep mantle as long as the temperature is in the 'stable temperature range'. These results have certain implications for exploring the evolution of mantle and the storage of helium within it.

Preparation of fully physically crosslinked double-network gel and its fire prevention mechanism

It is important to gain an in-depth understanding of the structure of fire prevention and extinguishing materials during self-heating of coal. In this paper, an Al3+-CMC/PAM-MMT fire prevention and extinguishing gel with double-network was prepared using sodium carboxymethyl cellulose (CMC) and polyacrylamide (PAM) as raw materials, and aluminum citrate (AlCit) and sodium montmorillonite (Na-MMT) as auxiliary materials, by introducing the fully physically crosslinking effect. The optimal amounts of CMC, PAM, AlCit and MMT were determined to be 2 %, 3 %, 8 %, and 3 %, respectively, based on gelation time, stability, and resistance of the gel. The micromorphological image of the double-network gel exhibited a laminar structure of parallel-aligned fibrous networks, where the pores and channels exhibited more complex shapes and became smaller in size, highlighting the superiority of the double-network architecture. The rheological tests showed that the double-network gel had superior structural stability and viscosity under varying shear rates, making it more effective in covering the fire source, enhancing extinguishing efficiency. Additionally, its higher storage and loss moduli indicated stronger elasticity and mechanical properties compared to the single-network gel, emphasizing its advantages in energy storage and recovery. The characterization of active functional groups showed that there was an effective suppression of reactions involving hydroxyl, hydrocarbon, and carbonyl functional groups, during the spontaneous combustion process of coal, following treatment with the gel. Additionally, a proposed mechanism for the gel formation was presented. In the sealing performance test, the pressure-bearing capacity of the double-network gel was approximately twice that of the single-network gel. It indicated that the multi-level structure formed by the gel led to higher density of physical cross-linking points, which provided better sealing performance. Thermogravimetric analysis showed significant decrease in total calorific value and increase in activation energy of coal, after treatment with the gel, rendering it more difficult for spontaneous coal combustion. In the small-scale fire extinguishing performance test, the double network of Al3+-CMC/PAM-MMT gel demonstrated effective suppression of spontaneous combustion of coal and reduced the susceptibility to re-ignition. The fire prevention mechanism of the gel was further explored experimentally.

Carreau nanofluid dynamics with activation energy gyrotactic microorganisms in a porous medium: Application to solar energy

This study investigates the magnetohydrodynamic (MHD) flow of Carreau nanofluid through a porous medium with motile microorganisms, focusing on various geometries under shear-thinning and shear-thickening conditions. The aim is to elucidate how factors such as activation energy, Schmidt number, Peclet number, bioconvection, Brownian motion, thermophoresis, and heat generation influence flow dynamics. Using similarity transformations, we nondimensionalize the governing equations and solve them numerically with the Runge–Kutta method and a shooting technique in MATLAB. Our findings indicate that variations in Carreau, magnetic, and suction parameters notably impact velocity, temperature, concentration, diffusion, wall friction, and heat transfer, generally resulting in reduced values. Specifically, the flat plate geometry exhibits lower skin friction, heat transfer, and mass transfer rates, as well as decreased gyrotactic microorganism effects. Increased activation energy enhances concentration fields, signaling slower chemical reactions, while higher Peclet numbers and bioconvection inversely affect flow properties. Additionally, reduced Schmidt numbers lead to lower microorganism concentrations. These results provide valuable insights into the complex interactions between fluid dynamics and microorganism behavior, with implications for optimizing processes in biotechnology and environmental management.

Entropy generation in a chemically reactive magnetohydrodynamic unsteady micropolar nanofluid flow with activation energy over an inclined stretching sheet: A Buongiorno model approach

The goal of this research is to inspect the heat and mass transfer trends and entropy generation in a time-reliant stagnation point stream of a micropolar fluid across an inclined stretched surface. For this objective, a chemically reactive, electrically conducting fluid exposed to an orthogonal magnetic field is studied. The flow governing equations are modelled using Buongiorno model and are reformed to a system of higher order ordinary differential equations by administering appropriate similarity transformations. This system is quantitatively examined by employing the fourth-order Runge-Kutta scheme with shooting approach. The effects of thermal radiation, magnetic field, uniform heat source/sink, Brownian motion, thermophoresis, activation energy, and binary chemical reaction are studied on velocity, microrotation, temperature, and concentration profiles. It is observed that magnetic field and Brownian motion elevate the flow temperature. Increased activation energy spikes the fluid concentration while increase in binary chemical reaction reduces the particle concentration. Later, impact of various parameters on skin friction coefficient and heat and mass transfer rates are tabularised. Increasing values of thermophoretic diffusion parameter, Brownian diffusion parameter, and chemical reaction parameter improve the rate of mass transfer. Unsteadiness parameter triggers the skin friction coefficient 53.2% when the parameter value was increased from 0.7 to 1.0. Viscous dissipation and thermal radiation increase the rate of entropy generation. A comparison of skin friction coefficient with previous studies demonstrates a strong agreement.

Novel biomass-derived corrosion inhibitor based on maleic and succinic acid for mild steel in HCl solution

Developing a sustainable and environmentally friendly inhibitor remains an essential and challenging goal for corrosion control. Here, aminoamide molecules were synthesized from maleic and succinic acids and applied as a novel biomass-derived corrosion inhibitor for mild steel in an HCl solution. The modification process of these molecules can increase their anticorrosive capacity, a fact verified in gravimetric tests, where inhibitors (1) and (2) achieved inhibition efficiency of ∼90 % (2 h immersion and 1 × 10–3 mol L–1). XPS spectra, apparent activation energy increase with inhibitor addition, adsorption Gibbs free energy of the inhibitors, and theoretical calculations show that the adsorption of the inhibitors on the metal surface is physical. This work provides a viable alternative to using a novel biomass-derived corrosion inhibitor.

Double-Ligand [Fe/PNP/PP3] and Their Hybrids [Fe/SiO2@PNP/PP3] as Catalysts for H2-Production from HCOOH

Two types of iron-based catalysts, [Fe/SiO2@iProPNP/PP3] and [Fe/SiO2@tBuPNP/PP3], for the dehydrogenation of formic acid (FADH), were synthesized. These catalysts were developed using a double-ligand approach combining a PNP ligand and a PP3 ligand, demonstrating functionality without the need for additional cocatalysts or additives. Furthermore, hybrid catalysts [Fe/SiO2@iProPNP/PP3] and [Fe/SiO2@tBuPNP/PP3] were created by covalently grafting PNP ligands onto SiO2 particles. The hybrid [Fe/SiO2@iProPNP/PP3] exhibited enhanced recyclability, with turnover numbers (TONs) exceeding 74,000. In situ ATR-FTIR and UV-Vis spectroscopies were used to monitor the structure and dynamics of the catalysts under catalytic conditions, revealing the formation of active catalysts through the involvement of all components: [Fe (metal)/PNP (first ligand)/PP3 (second ligand)/FA (substrate)], which are crucial to FADH catalysis. An Arrhenius study revealed that the hybrid [Fe/SiO2@iProPNP/PP3] had a lower activation energy (Ea = 42.5 kJ/mol) compared to its homogeneous counterpart (Ea = 48.2 kJ/mol), indicating superior catalytic performance. Conversely, [Fe/SiO2@tBuPNP/PP3] showed an increased activation energy (Ea = 48.3 kJ/mol) compared to its homogeneous form (Ea = 46.4 kJ/mol). This study discusses the differing roles of tBuPNP and iProPNP in catalyst configuration, highlighting the potential of double-ligand catalysts to enhance the performance and recyclability of PNP ligands in FADH, offering significant implications for the development of efficient and reusable catalytic systems.

Anticorrosive activity of Melothria perpusilla: A renewable and sustainable inhibitor

Anticorrosive activity of Melothria perpusilla extract on mild steel in H2SO4 was examined by weight loss, potentiodynamic polarization and electrochemical impedance spectroscopy methods. The results revealed that mild steel corrosion was effectively controlled by the extract with 99.4 % efficiency at 3000mg/L concentration. The efficiency was improved with higher extract concentration but decreased as the temperature increased. The Tafel plots and its corrosion potential value (<85 mV) inferred that Melothria perpusilla acts as a mixed type inhibitor. Adsorption of phytochemicals onto the surface of mild steel is the primary factor in reducing corrosion. The increase in activation energy for adsorption from 22.73 kJ mol−1 in acid to 133.74 kJ mol−1 in extract's presence confirms the active role of phytochemicals in adsorption process. The increase in charge transfer resistance from 3.21 Ω cm2 in acid to 369.2 Ω cm2 in extract's presence, coupled with a decrease in double layer capacitance in the EIS investigation, suggests that a charge transfer mechanism is active at the mild steel-solution interface. Gas chromatography-Mass spectroscopy revealed the presence of five major phytochemicals along with other organic compounds in the extract. Fourier transform infrared and UV–visible spectroscopies indicated the active functional moieties (-COOH, –CONH2, -C-O-C-, –C=C- and long chain alkyl groups) are involved in the inhibition. Scanning electron microscopy confirmed the existence of shielding film of phytochemicals on mild steel. Density functional theory validated the inhibitory properties of the constituents. Therefore, it is concluded that Melothria perpusilla is an efficient green inhibitor in acidic condition.