Millettia Aboensis Leaves Extract as Eco-Friendly Corrosion Inhibitor for Mild Steel in Acidizing Solution: From Experimental to Molecular Level Prediction

Results in Engineering, Год журнала: 2024, Номер unknown, С. 102950 - 102950

Опубликована: Сен. 1, 2024

Язык: Английский

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Adsorption performance of TMn (n = 1-3) clusters decorated GeSe monolayer for SF6 decomposition products

Materials Today Communications, Год журнала: 2024, Номер 38, С. 108284 - 108284

Опубликована: Фев. 1, 2024

Язык: Английский

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Pt_n (n = 1, 3, and 4) Cluster-Modified MoSe₂ Nanosheets: A Potential Sensing and Scavenging Candidate for Lithium-Ion Battery State Characteristic Gases

Langmuir, Год журнала: 2025, Номер unknown

Опубликована: Янв. 14, 2025

Realizing reliable online detection of characteristic gases (H2, C2H4, CO, and CO2) in lithium-ion batteries is crucial to maintain the safe stable operation power equipment new energy storage plants. In this study, transition metal Ptn (n = 1, 3, 4) clusters are attached MoSe2 nanosheets for first time based on density functional theory using perfect crystalline facet modification method, adsorption characteristics electronic behaviors H2, CO2 investigated enhanced. The results show that reliably chemically connected substrate without any significant deformation geometry. properties as well band gap, DOS, LUMO-HOMO optimized modified Gas/Ptn 4)-MoSe2 system. large states near Fermi level further activated by process, Pt-MoSe2 Pt4-MoSe2 can serve battery state gas sensors suitably according needs specific target gases, whereas Pt3-MoSe2 be used a good adsorbent effective scavenging applied

Язык: Английский

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Molecular modeling of the structural, electronic, excited state dynamic, and the photovoltaic properties of the oligomers of n-corannulene (n = 1–4)

Heliyon, Год журнала: 2023, Номер 9(10), С. e20706 - e20706

Опубликована: Окт. 1, 2023

Despite the fact that n-corannulene oligomers (n = 1-4) have a variety of electronic and optical properties, including ability to be tuned potential used as light-harvesting materials, there has not been computational assessment their structural, electronic, properties. Herein, evaluation concerned materials regarding potent use in solar cell technology conducted via DFT/CAM-B3LYP M062X/6-311+G level theory. It was observed calculated 1st frequency n-Corannulene were 144.15, 106.36, 48.96 42.21 respectively. Notably, computed cohesive energy value increased number Corannulene units increases while characteristics revealed chemical activity structures rose. Both calculation techniques demonstrate HOMO decreasing LUMO based on external electric field (EF) effect. The findings demonstrated EF intensity increases, gap (Eg/eV |EHOMO-ELUMO|) these molecular systems decreases which can attributed decrease electron transfer barrier. 4-Corannulene showed highest wave length adsorption for investigated compound at 546.18 nm, with oscillator strength 0.2708 lowest transition 2.2700 eV, arising from S0-S1 (H-L) major percentage contribution 93.34 % comparison compounds. We are hopeful this research will help experimental researchers understand n-Corannulene, specifically 4-corannulene, powerful material applications ranging cell, photovoltaic properties many others.

Язык: Английский

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Functionalized boron doped graphene (BGP) as smart nanocarrier for delivery of hydroxyurea (HU) drug

Chemical Physics Impact, Год журнала: 2023, Номер 7, С. 100291 - 100291

Опубликована: Авг. 27, 2023

The concerning toxicity associated with Hydroxyurea (HU), an anticancer drug used in cancer treatment, has spurred significant attention within the research community over years. To address this adverse effect, there is a critical need for smart and targeted delivery system (Nano carrier) that can effectively deliver to tumor site while minimizing side effects patient. In study, we employed density functional theory computations at (DFT)/ωB97XD/6-311++G (d, p) level of evaluate adsorption properties functionalized boron-doped graphene (BGP) surfaces, namely COOH@BGP, NH2@BGP, OH@BGP, HU drug. electronic analysis revealed COOH@BGP/HXU (M2) exhibited most favorable reactivity energy gap value 5.3756eV, making it reactive surface compared other complexes investigated. Moreover, comprehensive natural bond orbital was conducted investigate hyper-conjugative effects, hybridization, charge transfer, H-bonding interactions systems studied. results confirmed following trend: HXU-COOH@BGP > HXU-OH@BGP (K2) HXU-NH2@BGP (Q2). Additionally, topological (QTAIM) Non-covalent interaction (NCI) were performed ascertain forces play. strongly support electrostatic force M2 complex, suggesting presence hydrogen facilitate doped surface's ability bind HXU enhance smooth investigated Furthermore, studies negative values, indicating adsorption. Among all analyzed complexes, nanocarrier demonstrated suitable characteristics These findings hold promise development efficient could potentially mitigate treatment outcomes."

Язык: Английский

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Metals (B, Ni) encapsulation of graphene/PEDOT hybrid materials for gas sensing applications: A computational study

Talanta Open, Год журнала: 2023, Номер 8, С. 100252 - 100252

Опубликована: Авг. 24, 2023

Recent attention has been directed towards the role of greenhouse gases, including methane (CH4), carbon dioxide (CO2), and ammonia (NH3), in driving climate change global warming by trapping heat within Earth's atmosphere. This ignited an escalating interest among researchers to devise sensor materials capable efficiently detecting monitoring these gases. Herein, a novel interface material composed boron (B) nickel (Ni) encapsulated graphene/PEDOT matrix (B_Ni@GP_PEDOT) was subjected comprehensive simulations employing density functional theory (DFT) at B3LYP-GD3(BJ)/Def2-SVP level theory. The primary objective assess potential B_Ni@GP_PEDOT capturing targeted ruminant outcomes molecular dynamics unveiled favorable interaction between all three with CO2 displaying strongest attractive interaction. Interestingly, also revealed substantial rise system temperature during interaction, indicative significant energy transfer from gases solid structure. Furthermore, insightful evolution band gap observed, signifying increased stability. Specifically, sequence B_Ni@GP_PEDOT_NH3 < B_Ni@GP_PEDOT_CH4 B_Ni@GP_PEDOT_CO2 established, corresponding ascending energies 1.30 1.49 1.72 1.78 eV, respectively. Intriguingly, analysis mechanistic adsorption behavior studied indicated varying degrees for adsorption: B_Ni@GP_PEDOT_NH3, -0.273, -0.191, -0.047 nature adsorbent adsorbates meticulously explored using Quantum Theory Atoms Molecules (QTAIM) Non-Covalent Interaction (NCI) analysis, yielding that perfectly aligned. observed have more stable configuration

Язык: Английский

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Boron and oxygen decorated Zn-doped aluminum/boron nitride and graphene/boron nitride heterostructures for the adsorption of phosgene gas: Density functional theory outlook

Computational and Theoretical Chemistry, Год журнала: 2024, Номер 1233, С. 114495 - 114495

Опубликована: Фев. 1, 2024

Язык: Английский

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Unveiling the potential of graphene and S-doped graphene nanostructures for toxic gas sensing and solar sensitizer cell devices: insights from DFT calculations

Journal of Molecular Modeling, Год журнала: 2024, Номер 30(6)

Опубликована: Май 29, 2024

Язык: Английский

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Molecular Simulation of the Effect of Electron Donor/Acceptor Groups on Fluvoxamine/Serotonin Interactions as a Strategy for COVID‐19 Mitigation

ChemistrySelect, Год журнала: 2023, Номер 8(42)

Опубликована: Ноя. 8, 2023

Abstract Fluvoxamine has been proven in studies to improve the immune system by reabsorbing serotonin and be beneficial limiting spread of covid‐19 (in early stages disease). The interaction between pristine fluvoxamine drug serotonin, as well NO 2 /NH doped was investigated this work using quantum theory atom molecule (QTAIM) density‐functional (DFT) at B3LYP/6‐311+G (d,p) (gas phase water media) computational level. NH doping on significantly increased adsorption energy improved dipole moment, solvent energy, chemical hardness/softness, charge/energy transfer. On other hand, according results study, compared had no significant effect electronic properties such HOMO/LUMO orbital its gap. From results, binding most stable structure (Complex‐A) measured 12.59 11.65 kcal/mol. Based analysis, an assessment stability studied systems gas reveals following trend: Fluvoxamine‐NH2>Fluvoxamine‐NO2>Fluvoxamine‐NH2/Ser>Fluvoxamine‐NO2/Ser, with corresponding gaps 4.12, 2.65, 1.98, 1.63 eV, respectively. Therefore, is a harmless does not change drug. It seems that increasing absorption functional group can help reduce therapeutic dose make more effective.

Язык: Английский

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Investigating the anti-filarial efficacy and molecular interactions of thiadiazol derivative: Insight from quantum chemical calculations, pharmacokinetics, and molecular docking studies

Chemical Physics Impact, Год журнала: 2024, Номер 8, С. 100459 - 100459

Опубликована: Янв. 7, 2024

Parasitic infections such as lymphatic filariasis (elephantiasis) solely result from the infestation of a slender and thread-like worm. This condition precipitates swelling, often accompanied by skin alterations, potentially leading to substantial disability disfigurement. Recent advancements in preventive measures for encompass mass drug administration (MDA) involving antifilarial drugs. To that effect, this investigation employs an experimental theoretical approach, utilizing DFT/6-311++(2p,2d)/ωB97X-D level theory, evaluate anti-filarial properties thiadiazol derivative, designated code (PTA). The comparative analysis spectroscopic data (FT-IR, UV, NMR) was observed be good agreement. geometry equilibration, it attributed influence solvents their properties, including dielectric constant polarity C18-S2 bond exhibited highest length values 1.80208 (Å) gaseous environment. In comparison energy gaps, PTA_DMSO smallest gap at 3.899 eV, while PTA_Water displayed broader 4.724 eV. PTA_Chloroform PTA_Gas followed closely with gaps 4.718 4.599 respectively. smaller suggests higher reactivity lower stability compound solvent. finding underscores potential efficacy ligand DMSO promising candidate particular medium. From molecular docking shows hydrogen bonds formed between 3VKL PTA are four binding affinity -4.6kcal/mol, two standard drugs, dimethylcarbamazine, one -4.30 kcal/mol albendazole three -5.3kcal/mol. Also, 4BME protein, -4.6kcal/mol PTA, diethylcarbamazine -2.9kcal/mol.

Язык: Английский

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