Quantum Molecular Dynamics Simulations Research Articles

Influence of sorbitol as a green and inexpensive corrosion inhibitor for Al-air batteries: An experimental and theoretical study

The Al-air battery (AAB) is a promising new energy source as an effective supplement to existing energy sources. However, hydrogen evolution reaction (HER) severely limits their application and development. In this paper, an inexpensive green additive, sorbitol, is introduced, and its inhibition effect on HER and its inhibition principle is investigated in experiments, quantum chemistry calculations and molecular dynamics (MD) simulations. The electrochemical experimental results show that the corrosion inhibition efficiency of sorbitol to pure Al anode significantly increases with increasing concentration of sorbitol, which is up to 54.2 % and 90.16 % with 20 % and 30 % sorbitol, respectively. It is calculated that, in the 4 mol/L NaOH solution with 20 % sorbitol, the capacity density and energy density of AAB significantly increase by 171.4 % and 147.4 %, respectively. This work demonstrates that sorbitol can form a strong hydrogen bond (H-bond) network with water molecules, which can reduce the activity of water and the hydrogen evolution of Al anode. Compared with glycerol and inositol, which possesses the same number of hydroxyl (–OH) groups, sorbitol presents the highest comprehensive HER resistance and battery performance, indicating that molecular backbone length of inhibitor can effectively influence the inhibition properties.

A Combined Experimental, DFT and Molecular Dynamics Simulation Study of Binary Mixture of Ethylbenzene and Aniline

AbstractDensity and viscosity values of the binary mixture of ethylbenzene and aniline have been experimentally measured in different mole fractions at temperatures of 293.15 to 313.15 K and at an absolute pressure of 86.7 kPa. Based on the obtained experimental data, the excess molar volume and viscosity deviations have been reported, which can interpret the interactions in this mixture. The obtained data were fitted with the Redlich‐Kister equation. In addition, the viscosity results are discussed using the equation proposed by Gruenberg‐Nissan. After experimental studies, in order to investigate the interactions of these two components and their mixture, quantum mechanical calculations and molecular dynamics simulation have been used. In this way, the structures of the desired molecules have been optimized. Then Atoms in Molecules (AIM) and frontier molecular orbital (FMO) techniques have been used for a more detailed investigation. Finally, by plotting radial distribution functions (RDFs) obtained from molecular dynamics, these interactions have been investigated in a more comprehensive way. In addition, the simulated densities at 298.15 K have been reported. At the end, clear pictures of the interactions of molecules in mixtures were obtained by comparing the achievements of experimental measurements, quantum chemical and calculations MD simulation.

Phase Separation in Cold Para-H_{2} D_{2} Clusters.

Low temperature phase separation in mixtures of ^{3}He and ^{4}He isotopes is a unique property of quantum fluids. Hydrogen has long been considered as another potential quantum liquid and has been predicted to be superfluid at T≤1 K, well below freezing temperature of ≈14 K. Phase separation has also been predicted in mixtures of para-H_{2} and D_{2} at temperatures ≤3 K. To defer the freezing, we produced clusters containing para-H_{2} and D_{2} at an estimated temperature of ≈2 K whose state was studied by vibrational Raman spectroscopy. The results indicate that the clusters are liquid and show the phase separation of the isotopes. The phase separation is further corroborated by the quantum molecular dynamics simulation.

Preparation of magnetic core-shell Fe3O4@MBT-LDH composite and its application as an effective inhibitor for carbon steel

The core-shell structural Fe3O4@MBT-LDH was synthesized via the ion exchange method, with MBT (2-mercaptobenzothiazole) inhibitor ions intercalated lamellar ZnAlCe-LDH attaching closely to the Fe3O4 microspheres surface. The morphology, composition, structure, and magnetic properties of the composite were measured by transmission electron microscope, X-ray diffraction, Fourier transform infrared spectra, and vibrating sample magnetometer. The release behavior of MBT ions and corrosion inhibition performance of the Fe3O4@MBT-LDH under “no MF” (without an external magnetic field) and “MF ON” modes (under an external magnetic field) were measured by UV–vis spectroscopy, electrochemical tests, scanning electron microscopy, and X-ray photoelectron spectrometer (XPS). Calcinating the composite after the release test and redispersing the sintered products in MBT ions-containing solution, the composite was reestablished. Results showed that the Fe3O4@MBT-LDH possessed moderate MBT loadings amount (12.0%) and presented strong superparamagnetic properties with saturation magnetization (Ms) of 27.6 emu⋅g−1. The release behavior of the MBT− from the composite was sustainable and could be further slowed down by using an external magnetic field with changing the release mechanism. The release curve reached equilibrium with a longer time of 48 h and a lower release amount of 57.0% under MF ON mode than that of no MF mode with a time of 7 h and a release amount of 74.7%. The Fe3O4@MBT-LDH owned a good and long-term protection performance for Q235 carbon steel with maximum corrosion inhibition efficiency (ηe) of up to 93.30%. As a promising controlled-release inhibitor, it could be recycled and regenerated by simple treatment, still having high ηe higher than 80% and excellent magnetic properties with Ms of 21.47 emu⋅g−1 after five cycles. The corrosion mechanism for carbon steel was further analyzed by quantum chemical calculations and molecular dynamics simulation.

A study of pomegranate peel extract effect on corrosion inhibition performance on aluminum in HNO3 solution

Green corrosion inhibitors have an important role in reducing the corrosion rate of metals and the effects of toxic chemicals in the environment. In this study, the inhibition effect of pomegranate peel extract (PPE) with concentration of 0.5, 1, 1.5, 2, 2.5 and 3 g/L on the aluminum 1050 alloy corrosion behavior in the nitric acid solution investigates using the weight loss, electrochemical techniques, scanning electron microscope (SEM), atomic force microscope (AFM), contact angle images, gas chromatography-mass spectrometer (GC-MS) analysis, fourier transform Infrared spectroscopy (FTIR) and ultraviolet radiation (UV-IR). And, the (UV-IR), (GC-MS), and FTIR results confirm the presence of many organic compounds (Containing the N, S, and O atoms), which are responsible for inhibitor performance and absorption phenomena. Meanwhile, the electrochemical impedance results (EIS) indicate that the double layer capacity decreases and the corrosion resistance (Corrosion current density (icorr) from 0.128 to 0.009 mA/cm2) increases with the increase of the inhibitor concentration (The inhibition efficiency increased with increasing the inhibitor concentration from % 54.29 to the % 92.58 at (1–3 g/L). In addition, the corrosion current density decreases with the increase of the inhibitor concentration using the potentiodynamic polarization (PDP) test. However, the corrosion rate enhances with increasing the temperature. From the other hand, quantum chemical (QC) calculation and molecular dynamics (MD) simulation perform to investigate the theory of the adsorption mechanism. According to these studies, the adsorption of PPE on the aluminum 1050 alloy surface is agreement with the langmuir isotherm and as a result it is a mixed-type inhibitor. In final the SEM and AFM results show that the corrosion rate of the aluminum 1050 alloy surface is significantly reduced after the addition of the inhibitor to the corrosive environment. Furthermore, the contact angle image shows that the inhibited aluminum surface has a hydrophobic property in an aqueous solution. And, the QC calculation and MD simulation clarify well the thin layer formation due to the good adsorption of inhibitor (PPE) on the surface of aluminum 1050 alloy in the nitric acid solution, theoretically. It is concluded that PPE will inhibit the surface of aluminum against the corrosion agents in acidic environment and can use as a green inhibitor.

Proton Coulomb Blockade Effect Involving Covalent Oxygen-Hydrogen Bond Switching.

Instead of the canonical Grotthuss mechanism, we show that a knock-on proton transport process is preferred between organic functional groups (e.g., -COOH and -OH) and adjacent water molecules in biological proton channel and synthetic nanopores through comprehensive quantum and classical molecular dynamics simulations. The knock-on process is accomplished by the switching of covalent O─H bonds of the functional group under externally applied electric fields. The proton transport through the synthetic nanopore exhibits nonlinear current-voltage characteristics, suggesting an unprecedented proton Coulomb blockade effect. These findings not only enhance the understanding of proton transport in nanoconfined systems but also pave the way for the design of a variety of proton-based nanofluidic devices.

Multifacets of Fullerene-Metal Clusters: From Fundamental to Application.

ConspectusBuckminsterfullerene, C60, was discovered through a prominent mass peak containing 60 atoms produced from laser vaporization of graphite, driven by Kroto's interest in understanding the formation mechanisms of carbon-containing molecules in space. Inspired by the geodesic dome-shaped architecture designed by Richard Buckminster Fuller, after whom the particle was named, C60 was found to have a football-shaped structure comprising 20 hexagons and 12 pentagons. It sparked worldwide interest in understanding this new carbon allotrope, resulting in the awarding of the Noble Prize in Chemistry to Smalley, Kroto, and Curl in 1996.Intrinsically, C60 is an exceptional species because of its high stability and electron-accepting ability and its structural tunability by decorating or substituting either on its exterior surface or interior hollow cavity. For example, metal-decorated fullerene complexes have found important applications ranging from superconductivity, nanoscale electronic devices, and organic photovoltaic cells to catalysis and biomedicine. Compared to the large body of studies on atoms and molecules encapsulated by C60, studies on the exteriorly modified fullerenes, i.e., exohedral fullerenes, are scarcer. Surprisingly, to date, uncertainty exists about a fundamental question: what is the preferable exterior binding site of different kinds of single atoms on the C60 surface?In recent years, we have developed an experimental protocol to synthesize the desired fullerene-metal clusters and to record their infrared spectra via messenger-tagged infrared multiple photon dissociation spectroscopy. With complementary quantum chemical calculations and molecular dynamics simulations, we determined that the most probable binding site of a metal, specifically a vanadium cation, on C60 is above a pentagonal center in an η5 fashion. We explored the bonding nature between C60 and V+ and revealed that the high thermal stability of this cluster originates from large orbital and electrostatic interactions. Through comparing the measured infrared spectra of [C60-Metal]+ with the observational Spitzer data of several fullerene-rich planetary nebulae, we proposed that the complexes formed by fullerene and cosmically abundant metals, for example, iron, are promising carriers of astronomical unidentified spectroscopic features. This opens the door for a real consideration of Kroto's 30-year-old hypothesis that complexes involving cosmically abundant elements and C60 exhibit strong charge-transfer bands, similar to those of certain unidentified astrophysical spectroscopic features. We compiled a VibFullerene database and extracted a set of vibrational frequencies and intensities for fullerene derivatives to facilitate their potential detection by the James Webb Space Telescope. In addition, we showed that upon infrared irradiation C60V+ can efficiently catalyze water splitting to generate H2. This finding is attributed to the novel geometric-electronic effects of C60, acting as "hydrogen shuttle" and "electron sponge", which illustrates the important role of carbon-based supports in single-atom catalysts. Our work not only unveils the basic structures and bonding nature of fullerene-metal clusters but also elucidates their potential importance in astrophysics, astrochemistry, and catalysis, showing the multifaceted character of this class of clusters. More exciting and interesting aspects of the fullerene-metal clusters, such as ultrafast charge-transfer dynamics between fullerene and metal and their relevance to designing hybrid fullerene-metal junctions for electronic devices, are awaiting exploration.

Exploring the Anticancer Potential of Semisynthetic Derivatives of 7α-Acetoxy-6β-hydroxyroyleanone from Plectranthus sp.: An In Silico Approach.

The diterpene 7α-acetoxy-6β-hydroxyroyleanone isolated from Plectranthus grandidentatus demonstrates promising antibacterial, anti-inflammatory and anticancer properties. However, its bioactivity may be enhanced via strategic structural modifications of such natural products through semisynthesis. The anticancer potential of 7α-acetoxy-6β-hydroxyroyleanone and five derivatives was analyzed in silico via the prediction of chemicals absorption, distribution, metabolism, excretion, and toxicity (ADMET), quantum mechanical calculations, molecular docking and molecular dynamic simulation. The protein targets included regulators of apoptosis and cell proliferation. Additionally, network pharmacology was used to identify potential targets and signaling pathways. Derivatives 7α-acetoxy-6β-hydroxy-12-O-(2-fluoryl)royleanone and 7α-acetoxy-6β-(4-fluoro)benzoxy-12-O-(4-fluoro)benzoylroyleanone achieved high predicted binding affinities towards their respective protein panels, with stable molecular dynamics trajectories. Both compounds demonstrated favorable ADMET parameters and toxicity profiles. Their stability and reactivity were confirmed via geometry optimization. Network analysis revealed their involvement in cancer-related pathways. Our findings justify the inclusion of 7α-acetoxy-6β-hydroxy-12-O-(2-fluoryl)royleanone and 7α-acetoxy-6β-(4-fluoro)benzoxy-12-O-(4-fluoro)benzoylroyleanone in in vitro analyses as prospective anticancer agents. Our binding mode analysis and stability simulations indicate their potential as selective inhibitors. The data will guide studies into their structure optimization, enhancing efficacy and drug-likeness.

Corrosion inhibition behavior of 2-(4-methoxyphenyl)-benzothiazole on mild steel corrosion through design of experiments approach, quantum chemical calculations and molecular dynamics simulation

Corrosion inhibition behavior of 2-(4-methoxyphenyl)-benzothiazole on mild steel corrosion through design of experiments approach, quantum chemical calculations and molecular dynamics simulation

Bayesian Mechanistic Inference, Statistical Mechanics, and a New Era for Monte Carlo.

On the one hand, much of computational chemistry is concerned with "bottom-up" calculations which elucidate observable behavior starting from exact or approximated physical laws, a paradigm exemplified by typical quantum mechanical calculations and molecular dynamics simulations. On the other hand, "top down" computations aiming to formulate mathematical models consistent with observed data, e.g., parametrizing force fields, binding or kinetic models, have been of interest for decades but recently have grown in sophistication with the use of Bayesian inference (BI). Standard BI provides an estimation of parameter values, uncertainties, and correlations among parameters. Used for "model selection," BI can also distinguish between model structures such as the presence or absence of individual states and transitions. Fortunately for physical scientists, BI can be formulated within a statistical mechanics framework, and indeed, BI has led to a resurgence of interest in Monte Carlo (MC) algorithms, many of which have been directly adapted from or inspired by physical strategies. Certain MC algorithms─notably procedures using an "infinite temperature" reference state─can be successful in a 5-20 parameter BI context which would be unworkable in molecular spaces of 103 coordinates and more. This Review provides a pedagogical introduction to BI and reviews key aspects of BI through a physical lens, setting the computations in terms of energy landscapes and free energy calculations and describing promising sampling algorithms. Statistical mechanics and basic probability theory also provide a reference for understanding intrinsic limitations of Bayesian inference with regard to model selection and the choice of priors.

An Update in Computational Methods for Environmental Monitoring: Theoretical Evaluation of the Molecular and Electronic Structures of Natural Pigment-Metal Complexes.

Metals are beneficial to life, but the presence of these elements in excessive amounts can harm both organisms and the environment; therefore, detecting the presence of metals is essential. Currently, metal detection methods employ powerful instrumental techniques that require a lot of time and money. Hence, the development of efficient and effective metal indicators is essential. Several synthetic metal detectors have been made, but due to their risk of harm, the use of natural pigments is considered a potential alternative. Experiments are needed for their development, but they are expensive and time-consuming. This review explores various computational methods and approaches that can be used to investigate metal-pigment interactions because choosing the right methods and approaches will affect the reliability of the results. The results show that quantum mechanical methods (ab initio, density functional theory, and semiempirical approaches) and molecular dynamics simulations have been used. Among the available methods, the density functional theory approach with the B3LYP functional and the LANL2DZ ECP and basis set is the most promising combination due to its good accuracy and cost-effectiveness. Various experimental studies were also in good agreement with the results of computational methods. However, deeper analysis still needs to be carried out to find the best combination of functions and basis sets.

Synergistic effect of KI on corrosion inhibition of carbon steel by Styphnolobium japonicum (L.) Schott in H2SO4 solution

This work explored the synergistic effect of Styphnolobium japonicum (L.) Schott extract (SE) and potassium iodide (KI) on the corrosion inhibition of carbon steel (CS) in 0.5 mol/L H2SO4 solution. Firstly, the functional groups in the SE were identified using FTIR. The results of UPLC–Q–TOF–MS analysis confirmed the major phytoconstituents presence in SE were Glutaric acid, 2,3-Dihydroxybenzoic acid, Oxoadipic acid, Isoleucine, 2-Oxovaleric acid, l-phenylalanine, Indoline, and Trigonelline. Further a comprehensive investigation of anticorrosive properties of SE in the absence and presence of KI was conducted employing various techniques, including electrochemical impedance spectroscopy (EIS), scanning electron microscopy (SEM), ultraviolet visible spectroscopy (UV‒vis), and X-ray photoelectron spectroscopy (XPS) and theoretical studies like quantum chemical calculations (QC) and molecular dynamics simulations (MS). The results demonstrated that the SE+KI blend outperforms SE or KI individually, achieving an appreciable corrosion inhibition of 94.6 % for CS in H2SO4 solution. SEM analysis confirmed that the CS surface was smoother when SE+KI was added in the aggressive solution. Theoretical calculations were carried out to determine the dipole moments, Mulliken charges, and Fukui parameters of the eight major molecules found in SE. The results showed that SE can inhibit corrosion.

Alkali hydroxide (LiOH, NaOH, KOH) in water: Structural and vibrational properties, including neutron scattering results.

Structural and vibrational properties of aqueous solutions of alkali hydroxides (LiOH, NaOH, and KOH) are computed using quantum molecular dynamics simulations for solute concentrations ranging between 1 and 10M. Element-resolved partial radial distribution functions, neutron and x-ray structure factors, and angular distribution functions are computed for the three hydroxide solutions as a function of concentration. The vibrational spectra and frequency-dependent conductivity are computed from the Fourier transforms of velocity autocorrelation and current autocorrelation functions. Our results for the structure are validated with the available neutron data for 17M concentration of NaOH in water [Semrouni et al., Phys. Chem. Chem. Phys. 21, 6828 (2019)]. We found that the larger ionic radius [rLi+<rNa+<rK+] and higher concentration disturb the hydrogen-bond network of water, resulting in more disordered cationic hydration shell. Our abinitio simulation data for solute concentrations ranging between 1 and 10M can be used to guide future elastic and inelastic neutron-scattering experiments.

Quantum chemical calculations and molecular dynamics simulations to investigate the mechanism of interaction of six dye levelers with copper surface

Six dye levelers are researched by quantum chemical calculations and molecular dynamics simulations. The electrostatic potential (ESP) and Hirshfeld charge of the levelers were calculated to compare the physical factors affecting their adsorption capacity (electrostatic effects) and to analyse the possible physical adsorption sites for each leveler. The average localised ionisation energy (ALIE) and the condensed Fukui function (CFF) of the levelers were calculated to compare the chemical factors (reactivity) affecting their adsorption capacity and to analyse the possible chemisorption sites for each leveler. On this basis, the adsorption capacity of the six levelers on the surface of Cu(111) at different temperatures was investigated through molecular dynamics simulations, and the adsorption characteristics of the six levelers were summarised.

Synthesis, Characterization, In Silico DFT, Molecular Docking, and Dynamics Simulation Studies of Phenylhydrazono Phenoxyquinolones for Their Hypoglycemic Efficacy.

A series of novel 24 phenylhydrazono phenoxyquinoline derivatives were synthesized with moderate to excellent yield and screened for their efficacy against the α-amylase enzyme through in silico studies. The structures were characterized using spectroscopic techniques such as 1HNMR, 13CNMR, and HREI-MS. Comprehensive computational studies including, drug-likeness and ADMET profiling, quantum chemical calculations, molecular docking, and molecular dynamics (MD) simulation studies, were performed. A density functional theory study of the synthesized compounds indicated a favorable reactivity profile. The synthesized novel analogues were docked against α-amylase (PDB 6OCN) enzymes to investigate the binding interactions. Based on the docking studies, one of the compounds was found to be the hit with the highest negative binding affinity for α-amylase. A MD simulation study indicated stable binding throughout the simulation.

Deciphering the Molecular Mechanisms of Reactive Metabolite Formation in the Mechanism-Based Inactivation of Cytochrome p450 1B1 by 8-Methoxypsoralen and Assessing the Driving Effect of phe268.

This study provides a comprehensive computational exploration of the inhibitory activity and metabolic pathways of 8-methoxypsoralen (8-MP), a furocoumarin derivative used for treating various skin disorders, on cytochrome P450 (P450). Employing quantum chemical DFT calculations, molecular docking, and molecular dynamics (MD) simulations analyses, the biotransformation mechanisms and the active site binding profile of 8-MP in CYP1B1 were investigated. Three plausible inactivation mechanisms were minutely scrutinized. Further analysis explored the formation of reactive metabolites in subsequent P450 metabolic processes, including covalent adduct formation through nucleophilic addition to the epoxide, 8-MP epoxide hydrolysis, and non-CYP-catalyzed epoxide ring opening. Special attention was paid to the catalytic effect of residue Phe268 on the mechanism-based inactivation (MBI) of P450 by 8-MP. Energetic profiles and facilitating conditions revealed a slight preference for the C4'=C5' epoxidation pathway, while recognizing a potential kinetic competition with the 8-OMe demethylation pathway due to comparable energy demands. The formation of covalent adducts via nucleophilic addition, particularly by phenylalanine, and the generation of potentially harmful reactive metabolites through autocatalyzed ring cleavage are likely to contribute significantly to P450 metabolism of 8-MP. Our findings highlight the key role of Phe268 in retaining 8-MP within the active site of CYP1B1, thereby facilitating initial oxygen addition transition states. This research offers crucial molecular-level insights that may guide the early stages of drug discovery and risk assessment related to the use of 8-MP.

Study on the corrosion inhibition properties of some quinoline derivatives as acidizing corrosion inhibitors for steel

In this paper, four quinoline quaternary ammonium salts were synthesized using quaternization reaction, which were benzyl quinolion (BQL), naphthylmethyl quinolinium chloride (NQL), benzyl-8-hydroxy quinolinium chloride (BHQ) and naphthylmethyl 8-hydroxy quinolinium chloride (NHQ). The corrosion inhibition properties of the quinoline derivatives as corrosion inhibitors on P110 steel in 20% HCl solution at 60°C at different concentrations were investigated by weight loss and electrochemical measurements. The results showed that as the concentration of corrosion inhibitor increases, the corrosion rate decreased and the inhibition efficiency improved. Among various corrosion inhibitors at the same concentration, their inhibition efficiencies can be ranked from lowest to highest as follows: QL(quinoline)<8-HQ(8-hydroxyquinoline)<BQL<BHQ<NQL<NHQ. The inhibitors synthesized from 1-chloromethyl naphthalene, NQL and NHQ, exhibited excellent inhibition property, in which the inhibition efficiencies reached to 99.8% and 99.9% even with concentration of 0.1%. It also demonstrated the adsorption of all inhibitors on the steel surface followed Langmuir adsorption isotherms, in which QL and 8-QH exhibited as physical adsorption, BQL and BHQ exhibited as mixed adsorption and NQL and NHQ exhibited as chemical adsorption. The inhibition mechanism of inhibitors was also investigated with scanning electron microscopy (SEM), quantum chemical analyses and molecular dynamics simulations, which proved BHQ and NHQ can facilitate an increase in electron cloud density on the benzene ring, thereby enhancing corrosion inhibition performance.

Dynamically or Kinetically Controlled? Computational Study of the Mechanisms of Electrophilic Aminoalkenylation of Heteroaromatics with Keteniminium Ions.

Quantum chemical calculations and molecular dynamics simulations were applied to study the electrophilic aminoalkenylation of heteroaromatics with keniminium ions. Post-transition state bifurcation (PTSB) was found in the electrophilic addition step for the aminoalkenylation of pyrroles and indoles, and the selectivity for these reactions was dynamically controlled. However, the aminoalkenylation of furan was kinetically controlled because no apparent PTSB was found in the electrophilic addition step. The substituents on the keteniminium ions can also affect the dynamic results for the aminoalkenylations to pyrroles: the C2-aminoalkenylated product is much more favored over the C3-aminoalkenylated product for keteniminium ions with electron-donating substituents, while the product ratio (C2 product/C3 product) decreased when stronger electron-withdrawing substituents were applied.

Transforming clay minerals into solvent-free nanofluids via an interfacial interaction: An experimental and simulation study

The emergence of solvent-free nanofluids (SFNs) has solved the problem of aggregation of conventional nanoparticles, resulting in better compatibility and dispersion of nanoparticles, and has led to the rapid development of their applications in various fields. However, at present, clay mineral-based SFNs (Clay-F) are rarely reported, and the general preparation method of clay mineral-based SFNs has not been investigated. Therefore, we report a general strategy for the construction of Clay-F. Clay-F have good flow properties at room temperature, and have higher dispersion stability under the steric hindrance effect of the long chain of the corona-canopy species. We demonstrated the universality of this method by grafting a corona-canopy species onto various clay minerals (montmorillonite, kaolinite, and attapulgite). At the same time, based on the lack of current research on the synthesis mechanism of Clay-F by simulation, the interaction mechanism between montmorillonite and corona-canopy species was finally confirmed and verified at the molecular level by quantum chemistry and molecular dynamics simulation, and the formation mechanism of Clay-F was further determined. Finally, to verify the concept, the adsorption performance of Clay-F for CO2 was investigated. This work expands the family of solvent-free nanofluids and provides new ideas for the application of clay minerals.

Study of essential oil extraction from Moroccan Rosmarinus officinalis L. by distillation based on quantum chemical calculation and molecular dynamics simulation

In this work, essential oils were extracted from rosemary leaves (Rosmarinus officinalis L.) from the eastern region of Morocco using hydrodistillation (Hd) and steam distillation (Sd). The yield, chemical composition, thermal stability, and antioxidant activity of the essential oils obtained by the two methods were compared. Determining the chemical composition of rosemary essential oil, with GC-MS, showed a significant qualitative and quantitative difference in certain components. The Sd method improved the extraction of sesquiterpene compounds with high molecular weight and low vapour pressure. The findings reveal that sesquiterpene and oxygenated monoterpenes in essential oils improved the antioxidant activity and thermal stability. Determining antioxidant activity using DPPH and the β-carotene bleaching assay showed that the Sd and Hd oils presented good radical scavenging activity (IC50 = 4960 μg/mL for Hd oil and 4570 μg/mL for Sd oil), capable of delaying β-carotene discolouration with 16.3 and 9.71% inhibition for Sd and Hd respectively. Thermal stability analysis of the oil products was performed using TGA/DTG analysis, and the results showed that the decomposition points of Hd oil and Sd oil were 362 and 368 K respectively. Furthermore, to identify intermolecular interactions and develop better knowledge of phenomena occurring during the extraction of the family of sesquiterpene compounds by water, quantum chemical calculation and molecular simulation by molecular dynamics (MD) were performed. The results suggested the relative stability of caryophyllene-water and the development of intermolecular bonding interactions of van der Walls and steric effect, improving extraction of the substance studied under steam distillation conditions.