Density Functional Molecular Dynamics Simulations Research Articles

Assessment of the Inhibitory Efficacy of a Thiazole Derivative as an Efficient Corrosion Inhibitor for Augmenting the Resistance of MS in Acidic Environments.

Numerous thiazole compounds have been developed as cutting-edge inhibitors because of a rising fascination with using corrosion inhibitors (CIs) and preventative measures to prevent mild steel (MS) from deteriorating. In this study, the ability of a novel thiazole derivative, 2-hydrazono-3-methyl-2,3-dihydrobenzo[d]thiazole hydrochloride (HMDBT), to prevent corrosion of MS (MS) in HCl has been reconnoitered using various approaches, Viz. gravimetric analysis, electrochemical (EC) analysis, and different surface characterizations. With an inhibition efficiency (IE %) of 95.35%, the outcomes elucidate that HMDBT functions as a potent MS CI that is environmentally friendly and sustainable. The computed activation and thermodynamic factors were also employed to better explain the process underpinning the inhibiting tendency of HMDBT. According to the computed values, the HMDBT molecules physically and chemically adhered to the MS surface following the Langmuir model, generating a dense protective layer that may be associated with the presence of a benzene ring and heteroatoms (S & N) in the HMDBT architecture. Based on the findings of the EIS studies, an intensification in the CI's concentration from (50 →800) ppm is ushered by increases in polarization resistance (Rp) from (80.72, 354.31) Ω cm2, and attenuation in double-layer capacitance (Cdl) from (198.78 → 44.13) μF cm-2, respectively, confirming the inhibitory proficiency of HMDBT. The IE of the inhibitor was reported around 95.35% by weight loss measurement and 89.94% through EC measurement. Theoretical analysis including density functional theory (DFT) and molecular dynamics (MD) simulations were carried out to investigate the additional effects of HMDBT on the anticorrosion effectiveness and mechanism of inhibition. The theoretical parameters that were calculated provided important assistance in comprehending the inhibitory mechanism that the CI's moieties disclosed and are in strong concord with experimental methods. To create a "green" inhibitor system, the work presented here provided a potent technique to reduce corrosion by adding a potent new inhibitor.

Probing Self-Assembly of Ammeline in Chloroform and Aqueous Media: Interplay Between Hydrogen Bonding Diversity and Dimerization.

Ammeline (AM) is a molecule with a very low reputation in the field of supramolecular community, but with a recently proven potential both experimentally and theoretically. In this work, dispersion-corrected density functional theory (DFT-D) computations and molecular dynamics (MD) simulations were employed to understand the aggregation mechanism of AM in chloroform and water media. Our DFT-D and MD analyzes show that the most important interactions are those formed by the amine groups (-NH2) with both the pyridine-type nitrogen atoms and the carbonyl groups (C=O). In the more polar solvent, the interactions between water molecules and the C=O group prevent the AM from forming more interactions with itself. Nevertheless, four types of dimers involving N-H∙∙∙O interactions were found to exist in water solutions. The overlooked tetrel bond between endocyclic N and C atoms can also stabilize dimers in solution. Moreover, while most AM dimers are enthalpy-driven, our results indicate that the unique DD-AA dimer (D=donor, A=acceptor) that originates cyclic rosettes is entropy-driven.

Understanding and controlling chemical clogging in drip irrigation: Integrating experimental methods, density functional theory calculations and molecular dynamics simulations

AbstractThe chemical clogging of water drips is the main obstacle to the adoption and spread of microirrigation technology. The aim of this research is to understand the scaling phenomenon by identifying the substances responsible for emitter clogging using a combination of different methods of characterization and to investigate the effectiveness of a new product ‘Melacide P/2’ as a calcium carbonate scale inhibitor. A non‐electrochemical method from the Laboratory of Chemistry and Genie of the Environment (LCGE) was employed to investigate the effect of the inhibitor against calcium carbonate precipitation at 25°C. X‐ray diffraction (XRD) and scanning electron microscopy (SEM) were used to study the effect of Melacide P/2 on the scale morphology and crystalline phases. Density functional theory (DFT) and Monte Carlo (MC) simulations were performed to support the experimental results. Characterization techniques revealed that the scale recovered from the drips consisted mainly of calcium carbonate, a variety of calcite. The experimental data indicate the likelihood of preventing calcium carbonate precipitation after the addition of a very small amount (0.30 mg L⁻¹) of Melacide P/2 under the conditions of the experiment. XRD and SEM revealed that the inhibitor tested has the potential to disrupt or block regular CaCO3 crystal growth and transform a more stable and adherent scale of calcite to aragonite, which is easy to eliminate. The theoretical approach adopted supports the experimental findings. Therefore, Melacide P/2 could be used as a cost‐effective green‐scale inhibitor to protect microirrigation systems from unwanted scale formation.

Molecular insights into the interactions between PEG carriers and drug molecules from Celastrus hindsii: a multi-scale simulation study

Efficient drug delivery is crucial for the creation of effective pharmaceutical treatments, and polyethylene glycol (PEG) carriers have been emerged as promising candidates for this purpose due to their bio-compatibility, enhancement of drug solubility, and stability. In this study, we utilized molecular simulations to examine the interactions between PEG carriers and selected drug molecules extracted from Celastrus hindsii: Hindsiilactone A, Hindsiiquinoflavan B, Maytenfolone A, and Celasdin B. The simulations provided detailed insights into the binding affinity, stability, and structural properties of these drug molecules when complexed with PEG carriers. A multi-scale approach combining density functional theory (DFT), extended tight-binding (xTB), and molecular dynamics (MD) simulations was conducted to investigate both unbound and bound states of PEG/drug systems. The results from DFT and xTB calculations revealed that the unbound complex has an unfavorable binding free energy, primarily due to negative contributions of delta solvation free energy and entropy. The MD simulations provided more detailed insights into the interactions between PEG and drug molecules in water solutions. By integrating the findings from the multi-scale simulations, a comprehensive picture of the unbound and bound states of PEG and drug systems were obtained. This information is valuable for understanding the molecular mechanisms governing the binding of drugs in PEG-based delivery platforms, and it contributes to the rational design and optimization of these systems.

Investigating the efficacy of phenolic Schiff bases as corrosion inhibitors for mild steel in acidic environments: Integrating experimental and theoretical approaches (Part B)

Our research employs a holistic methodology to assess the efficacy of a series of phenolic Schiff bases as corrosion inhibitors for mild steel in a 1 M HCl solution. Through complementary studies, we aim to unravel the corrosion inhibition mechanism by investigating neutral, protonated, and complex forms of inhibitors using advanced computational and statistical methods. This initial investigation specifically involves evaluating the effectiveness of two phenolic Schiff bases through weight loss tests (WL) and electrochemical techniques. The study focuses on the corrosion inhibitory properties of two phenolic Schiff bases, namely 4,4′-((1E,1′E)-(ethane-1,2-diylbis(azaneylylidene))bis(methaneylylidene))diphenol (PSB7) and (1E,1′E)-N,N'-(ethane-1,2-diyl)bis(1-(4-nitrophenyl)methanimine) (PSB8), on mild steel (MS). Results from weight loss and electrochemical methods indicate that inhibition efficiency improves with decreasing temperature and increasing inhibitor concentration, reaching 94 % (for PSB7) and 93 % (for PSB8) at 303 K and 1 × 10−3 M, respectively. Consequently, both PSB7 and PSB8 function effectively as inhibitors in a mixed form. The adherence of both inhibitors to the surface follows the Langmuir adsorption isotherm model. Additionally, SEM and EDS experiments provide evidence of adsorption on the surface. The findings from Density Functional Theory (DFT) and Molecular Dynamic Simulations (MDS) consistently match the actual data, maintaining the order of inhibition efficiency (PSB7 > PSB8).

Origins of High Air Sensitivity and Treatment Strategies in O3-Type NaMn1/3 Fe1/3Ni1/3O2.

Sodium-ion layered oxides are one of the most highly regarded sodium-ion cathode materials and are expected to be used in electric vehicles and large-scale grid-level energy storage systems. However, highly air-sensitive issues limit sodium-ion layered oxide cathode materials to maximize cost advantages. Industrial and scientific researchers have been developing cost-effective air sensitivity treatment strategies with little success because the impurity formation mechanism is still unclear. Using density functional theory calculations and ab initio molecular dynamics simulations, this work shows that the poor air stability of O3-type NaMn1/3Fe1/3Ni1/3O2 (NMFNO) may be as follows: (1) low percentage of nonreactive (003) surface; (2) strong surface adsorption capacity and high surface reactivity; and (3) instability of the surface sodium ions. Our physical images point out that the high reactivity of the NMFNO surface originates from the increase in electron loss and unpaired electrons (magnetic moments) of the surface oxygen active site as well as the enhanced metal coactivation effect due to the large radius of the sodium ion. We also found that the hydrolysis reaction requires a higher reactivity of the surface oxygen active site, while the carbon hybridization mode transformation in carbonate formation depends mainly on metal activation and does not even require the involvement of surface oxygen active sites. Based on the calculation results and our proposed physical images, we discuss the feasibility of these treatment strategies (including surface morphology modulation, cation/anion substitution, and surface configuration design) for air-sensitive issues.

Unlocking the potential of a chemically modified blue phosphorene as anode materials for high-performance sodium-ion batteries

Blue phosphorene (Blu-Pn) has recently been identified as a new two-dimensional (2D) form of black phosphorus via the epitaxial growth method and has shown the ability to host a substantial amount of Na while serving as an anode in sodium-ion batteries (NIBs). However, its structural instability is an issue that hinders its further exploitability in NIBs. In this paper, we propose to chemically modify the Blu-Pn network by substituting six phosphorus atoms with a carbon source in the form of a C6 ring, constructing a new and robust CP2 nanosheet. Based on the state-of-the-art non-local van der Waals corrected density functional theory and ab initio molecular dynamic (AIMD) simulations, we systematically explore the feasibility of the designed CP2 as a potential anode material for NIBs. Adding a C6 ring in the Blu-Pn lattice reduces its energy gap from 2 eV to 1.3 eV, which disappears after Na adsorption, indicating a conductive character. Attributed to the synergistic effect, the adsorption energy of Na on CP2 nanosheet (−2.22 eV) is greatly decreased in comparison to the pristine carbon source (e.g., graphene with −0.78 eV) and pristine Blu-Pn (−1.85 eV). The Na diffusivity on CP2 at 300 K is predicted to be 4.90 × 10−11 m2/s by AIMD. The specific capacity is up to 604.1 mAh/g, which exceeds that of the commercialized graphite anode (372 mA h/g). Ultimately, the designed electrode provides a small open circuit potential of 0.66 V that falls within a desirable voltage range. This work paves the way for exploring Blu-Pn 2D anode materials for NIBs technology and provides valuable insights into surface chemical modification towards the long-term stability of Blu-Pn.

Modeling bicarbonate formation in an alkaline solution with multi-level quantum mechanics/molecular dynamics simulations

Understanding carbonate speciation and how it may be modulated is essential for the advancement of carbon dioxide (CO2) capture and storage technologies, which often rely on the transformation of CO2 into carbonate, e.g. via the formation of carbonate minerals. To date, few atomic-level, quantum-mechanics-based simulations have been carried out to characterize how carbonic acid (H2CO3) and bicarbonate ( HCO 3 − ) form in aqueous solution, and how pH affects this process. Recently, Martirez and Carter utilized rare-event sampling density functional theory molecular dynamics simulations in combination with multi-level embedded correlated wavefunction theory, thus accounting for both solvent dynamics and electron correlation accurately, to elucidate the mechanism of H2CO3 formation in neutral solution (J. Am. Chem. Soc., 145, 12561, 2023). Here, we perform a complementary simulation using the same method to map out the energetics of HCO 3 − formation from dissolved CO2 in basic solution. We find that, as in H2CO3 formation, including water dynamics is important to obtain an accurate prediction of the energetics for the aforementioned reaction. Furthermore, only with MD did we identify the correct pathway for the reaction, in which water – not hydroxide – acts as the initial nucleophile and only at the transition state does it lose a proton.

Effect of water on formic acid and formaldehyde decomposition on the TiO2 (110) surface

The catalytic and photocatalytic performance of TiO2 in air pollutant degradation is significantly influenced by the adsorption of water. Here, we explore the molecular mechanism of formic acid and formaldehyde decomposition and their interaction with water on the TiO2 (110) surface, employing density functional theory (DFT) calculations and reactive molecular dynamics (RMD) simulations. RMD simulations indicate that due to the competitive adsorption of water at the surface Ti site, formic acid predominantly exists in a monodentate dissociative adsorption form on the TiO2 (110) surface. Moreover, on the TiO2 (110) surface, water molecules inhibit the adsorption and dissociation of formic acid, but they facilitate that of formaldehyde, forming methanediol (*CH2OHO) and dioxymethylene (*CH2O2). DFT calculations suggest that the formation pathway of *CH2OHO or *CH2O2 is energetically favorable, but the formation of formate is difficult. This contrasts with the adsorption of formaldehyde on the anatase surface, where formate species are formed.

Zea mays bracts extract as an eco-friendly corrosion inhibitor for steel in HCl pickling solution: Experimental and simulation studies

Active phytochemicals with unique electron structures can adsorb on metal surfaces and effectively mitigate metal corrosion. Recently, plant extracts have garnered significant attention as green and renewable corrosion inhibitors. In this study, the abundant agricultural byproducts, namely Zea mays bracts, were used as the extract raw materials, and Zea mays bracts extract (ZMBE) was served as an eco-friendly corrosion inhibitor for mild steel (MS) in 1 M HCl pickling solution. The organic substances in ZMBE were analyzed via ultra-high performance liquid chromatography- quadrupole time-of-flight mass spectrometry (UPLC-QTFMS). The interaction between the active functional groups and MS was investigated using Fourier transform infrared (FT-IR) and ultraviolet–visible (UV–visible) spectroscopy and X-ray photoelectron spectroscopy (XPS). The corrosion inhibition behavior was scrutinized through potentiodynamic polarization (PDP) curves and electrochemical impedance spectroscopy (EIS). The results show that functional groups such as aromatic rings, double bonds, and hydroxyls successfully adsorb on the MS surface to form the protective films. ZMBE exhibits a mixed-type corrosion inhibition with a “geometric coverage” effect. The corrosion inhibition efficiency (η) increases with ZMBE concentration and solution temperature, the optimum η with 5.0 g·L−1 ZMBE at 318 K is 96.2 %. The adsorption of active ingredients follows the Langmuir and El-Awady isotherms. Density functional theory (DFT) and molecular dynamics (MD) simulations prove the synergistic effect of complex components in ZMBE and the corrosion inhibition mechanism. ZMBE is a promising acid pickling corrosion inhibitor with broad application prospects.

Mechanical and electronic behaviour of TMDC nanotubes and monolayers: molecular simulations

ABSTRACT Transition metal dichalcogenides (TMDCs) are among the most exciting materials in nano-size particles. In this study, MX2 (M = Mo and W; X = S, Se, and Te) nanotubes and monolayers were evaluated to show the structural, mechanical, and electronic properties. The results showed that the stability of MX2 monolayers changes similarly to nanotubes with the sequence of MS2 > MSe2 > MTe2 (M = Mo and W). Besides, MX2 nanotubes and monolayers are semiconductors, and the band gap energy increases with a similar sequence with stability properties. The structural stability and band gap energy of WX2 structures are more than MoX2 structures. Young's modulus of nanotubes was studied with density functional theory (DFT) and molecular dynamics (MD) simulations with Stillinger-Weber (SW) potential methods. The results are similar to the formation and band gap energy showing that Young's modulus of the MX2 structures is in order of MS2 > MSe2 > MTe2 (M = Mo and W) and WX2 > MoX2 (X = S, Se or Te). Structural defects in monolayers, which were M-vacancy (VM), X2-vacancy (VX2), M-X2-vacancy (VM-X2), and M-X4-vacancy (VM-X4), were studied and it showed that the mechanical properties could be decreased. However, the defects do not affect electronic properties.

Electronic and structural insights into boron nitride counterparts of Net-(Y,W)

Computational materials play a crucial role in comprehending various material classes and their properties, offering valuable insights for predicting novel structures and complementing experimental approaches. Net-(C,Y,W) has emerged as stable two-dimensional carbon allotropes of 4-6-8 carbon rings within this framework. This study uses density functional theory calculations and ab initio molecular dynamics simulations to explore the structural, electronic, optical, and mechanical properties of their boron nitride counterparts, named NetBN-W and NetBN-Y, with NetBN-C already investigated. The electronic analysis reveals an insulating characteristic for NetBN-W and a potential wide band gap semiconducting nature for NetBN-Y, with values of 5.12 eV and 3.71 eV, respectively. Optical properties examination indicates UV activity for these materials, accompanied by optical anisotropy between the x and y directions. Evaluation of mechanical properties also uncovers significant anisotropy in both materials, with Young’s moduli reaching 417.58 GPa for NetBN-W and 433.31 GPa for NetBN-Y when stretched in the y-direction of the basal plane. The nearly zero Young’s modulus for NetBN-Y in the x-direction signifies its substantial instability under tension due to nitrogen bonds parallel to the strain direction. These findings offer valuable insights into the fundamental properties of NetBN-W and NetBN-Y and their potential applications.

Is Ortho-Terphenyl a Rigid Glass Former?

Ortho-terphenyl (OTP) has long been used as a model system to study the glass transition due to its apparent simplicity and a widespread assumption that it is a rigid molecule. Here, we employ terahertz time-domain spectroscopy and low-frequency Raman spectroscopy to investigate the rigidity of OTP by direct observation of the low-frequency vibrational dynamics. These terahertz phonons involve complex large-amplitude atomic motions where intramolecular and intermolecular displacements are often mixed. Comparison of experimental results with density functional theory and ab initio molecular dynamics simulations shows that the assumption of rigidity neglects important implications for the glass transition and must be revisited. These results highlight the significance of terahertz modes on elasticity, which will be even more critical in more complex systems such as biomolecules.

Biodegradability assessment of HDPE-based biocomposites: Influence of starch and fiber composition

This research aims to analyze the biodegradation dynamics of a tertiary composite blend, including High-Density Polyethylene (HDPE), starch and linen fiber, and their combined effect on decay processes in authentic environmental settings. It investigates the relationship between fiber content and decomposition rates, details the biodegradation mechanisms, and evaluates the reactive profiles of the involved constituents. Decay kinetics and the biodegradation mechanism of three formulations: HDPE60S40, HDPE60S20F20, and HDPE60S30F10, representing composites with 60 % HDPE, complemented by 40 %, 20 % starch and 20 %, 10 % linen fiber, respectively, are examined. HDPE60S30F10 is noted for its superior biodegradation rates, showing a 1.2 % weight loss in soil and 9.89 % in marine conditions and an increased resistance to shearing forces, whereas HDPE60S40 recorded a weight loss of 0,63 % in soil and 2.59 % in seawater against 1,7 % and 6.64 % in soil and seawtaer, respectively recorded with HDPE60S20F20. Density Functional Theory (DFT) and Molecular Dynamics (MD) simulations complement these findings, presenting HDPE60S40 as the most rigid, HDPE60S20F20 as the most ductile with a bulk modulus of 13.34 GPa, and HDPE60S30F10 exhibiting the best shear resistance with a shear modulus of 12.48 GPa. Scanning Electron Microscopy (SEM) and Fourier-Transform Infrared Spectroscopy (FTIR) analyses confirm microbial involvement and significant surface erosion, particularly indicating particularly starch degradation. The results suggest that integrating linen fiber into the composites enhances biodegradation.

Biodegradability assessment of HDPE-based biocomposites: Influence of starch and fiber composition

This research aims to analyze the biodegradation dynamics of a tertiary composite blend, including High-Density Polyethylene (HDPE), starch and linen fiber, and their combined effect on decay processes in authentic environmental settings. It investigates the relationship between fiber content and decomposition rates, details the biodegradation mechanisms, and evaluates the reactive profiles of the involved constituents. Decay kinetics and the biodegradation mechanism of three formulations: HDPE60S40, HDPE60S20F20, and HDPE60S30F10, representing composites with 60% HDPE, complemented by 40%, 20% starch and 20%, 10% linen fiber, respectively, are examined. HDPE60S30F10 is noted for its superior biodegradation rates, showing a 1.2% weight loss in soil and 9.89% in marine conditions and an increased resistance to shearing forces, whereas HDPE60S40 recorded a weight loss of 0,63% in soil and 2.59% in seawater against 1,7% and 6.64% in soil and seawtaer, respectively recorded with HDPE60S20F20. Density Functional Theory (DFT) and Molecular Dynamics (MD) simulations complement these findings, presenting HDPE60S40 as the most rigid, HDPE60S20F20 as the most ductile with a bulk modulus of 13.34GPa, and HDPE60S30F10 exhibiting the best shear resistance with a shear modulus of 12.48GPa. Scanning Electron Microscopy (SEM) and Fourier-Transform Infrared Spectroscopy (FTIR) analyses confirm microbial involvement and significant surface erosion, particularly indicating particularly starch degradation. The results suggest that integrating linen fiber into the composites enhances biodegradation.

The effect of di-iso-amyl phosphate on the uranium extraction behavior and mechanisms of tri-iso-amyl phosphate: A new insight via experimental and theoretical approaches

Exploring the extraction behavior and mechanism of extractants in the presence of the radiolysis products was helpful to the design and subsequent utilization of those potential spent fuel extractants. In this work, Di-iso-amyl phosphate (HDiAP), a major acidic radiolysis product of Tri-iso-amyl phosphate (TiAP), was employed to study its effects on uranium (U(VI)) extraction behavior and mechanisms of 36 % TiAP/n-Dodecane (36 % TiAP/nDD) system by using extraction experiments, density functional theory calculations (DFT) and molecular dynamic simulations (MD). The results demonstrated that the presence of HDiAP improved U(VI) extraction but inhibited U(VI) stripping. The extracted U(VI) species analysis identified the UO2(NO3)2(L)2 and UO2(DiAP)2(L)2 (L = TiAP/HDiAP) as the primary extracted U(VI) complexes. The DFT calculations revealed a higher tendency and a more exothermic process for the formation of U(VI)–HDiAP complexes than U(VI)–TiAP complexes. The MD simulations showed that HDiAP will be closer to the interface than TiAP, which is beneficial to its interaction with U(VI). The electrostatic force dominated the interaction between U(VI) and ligands, and its strength follows the order of U–DiAP− > U–TiAP > U–HDiAP. The presence of DiAP− was the main reason that impeded the U(VI) stripping. This work reveals the U(VI) extraction behavior and mechanism of the 36 % TiAP/nDD system in the presence of HDiAP, providing new insights into the effects of radiolysis products on the U(VI) extraction by potential fuel reprocessing extractants.

Coordination structures and stabilities of Am(III) adsorption complexes at kaolinite(0 0 1)-water interface

Understanding the structures and stabilities of actinide species is crucial for comprehending the sorption mechanisms at mineral–water interfaces. However, the relevant molecular-level fundamental aspects of actinide coordination chemistry at the mineral–water interface remain unclear. We herein conduct a systematic theoretical study of coordination structures and adsorption energies of Am3+ and Am(OH)2+ sorption complexes at the kaolinite(001)-water interface by integrating static density functional theory (DFT) calculations and ab initio molecular dynamics (AIMD) simulations. Computational results show that stable outer- and inner-sphere adsorption complexes are respectively formed through hydrogen bonding and coordinate bonding with surface aluminol groups. The most stable inner-sphere species are predicted to be tridentate surface complexes with an eight-folded coordination structure in the first coordination sphere of Am(III). This work deepens the understanding of Am(III) adsorption and complexation behaviors at the mineral–water interface, providing essential insights for actinide migration in natural environments and nuclear waste disposal. The synergy between static DFT calculations for initial screening and AIMD simulations for comprehensive dynamic analysis in this work enhances the efficiency and accuracy of theoretical predictions for actinide environmental chemistry and can be helpful for the broader research fields of geochemistry and environmental science.

Experimental and computational explorations for the inhibitive performances of synthesized green surfactants against the corrosion of copper in nitric acid

The inhibitory characteristics of two recently synthesized biosurfactants based on amino acids, namely sodium N-hexadecyl glycine (I) and sodium N-hexadecyl valine (II), concerning copper corrosion in 1.0 M HNO3 were studied at variance of temperatures. FTIR analysis was utilized to identify the chemical structures of both synthesized biosurfactants. Various techniques were employed in this study. According to the results, the synthesized biosurfactants were played as proficient inhibitors for copper corrosion and their inhibition efficiencies (% IEs) were concentration- and structure-dependent with respect to them. At a concentration of 400 mg/L of the synthesized biosurfactants and at 298 K, the average % IE was found to be 90 % for biosurfactant I and 85 % for biosurfactant II. The gained higher % IEs were suggested to as a result of the potent adsorption of these biosurfactants on the surface of copper and the type of adsorption was discovered to be physical and followed Langmuir adsorption isotherm. The obtained findings signified that the synthesized biosurfactants exhibited mixed-type and interface-type inhibitors. The thermodynamic and kinetic parameters were assessed and discussed. Furthermore, the kinetics of corrosion of copper as well as its inhibition were also investigated. The density functional theory (DFT) and molecular dynamics (MD) simulations emphasized the inhibitory mechanism of the examined biosurfactants and proved the adsorption of the biosurfactants’ molecules on the copper surface. Theoretical modeling also demonstrated that the biosurfactant I exhibited a greater % IE compared to biosurfactant II. The experimental results gained from all employed measurements are largely reliable with each others and are in a good consistent with the theoretical studies signifying the validity of these results.

Unveiling a New 2D Semiconductor: Biphenylene-Based InN.

The two-dimensional (2D) materials class earned a boost in 2021 with biphenylene synthesis, which is structurally formed by the fusion of four-, six-, and eight-membered carbon rings, usually named 4-6-8-biphenylene network (BPN). This research proposes a detailed study of electronic, structural, dynamic, and mechanical properties to demonstrate the potential of the novel biphenylene-like indium nitride (BPN-InN) via density functional theory and molecular dynamics simulations. The BPN-InN has a direct band gap energy transition of 2.02 eV, making it promising for optoelectronic applications. This structure exhibits maximum and minimum Young modulus of 22.716 and 22.063 N/m, Poisson ratio of 0.018 and -0.008, and Shear modulus of 11.448 and 10.860 N/m, respectively. To understand the BPN-InN behavior when subjected to mechanical deformations, biaxial and uniaxial strains in armchair and zigzag directions from -8 to 8% were applied, achieving a band gap energy modulation of 1.36 eV over tensile deformations. Our findings are expected to motivate both theorists and experimentalists to study and obtain these new 2D inorganic materials that exhibit promising semiconductor properties.

Fluorinated Fullerenes as Electrolyte Additives for High Ionic Conductivity Lithium-Ion Batteries.

Currently, lithium-ion batteries have an increasingly urgent need for high-performance electrolytes, and additives are highly valued for their convenience and cost-effectiveness features. In this work, the feasibilities of fullerenes and fluorinated fullerenes as typical bis(fluorosulfonyl)imide/1,2-dimethoxymethane (LiFSI/DME) electrolyte additives are rationally evaluated based on density functional theory calculations and molecular dynamic simulations. Interestingly, electronic structures of C60, C60F2, C60F4, C60F6, 1-C60F8, and 2-C60F8 are found to be compatible with the properties required as additives. It is noted that that different numbers and positions of F atoms lead to changes in the deformation and electronic properties of fullerenes. The F atoms not only show strong covalent interactions with C cages, but also affect the C-C covalent interaction in C cages. In addition, molecular dynamic simulations unravel that the addition of trace amounts of C60F4, C60F6, and 2-C60F8 can effectively enhance the Li+ mobility in LiFSI/DME electrolytes. The results expand the range of applications for fullerenes and their derivatives and shed light on the research into novel additives for high-performance electrolytes.