Computational and Theoretical Chemistry最新文献

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Unravelling the mechanism of tyrosinase inhibition by arylpiperidine and arylpiperazine derivatives: A computational approach

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry

Pub Date : 2025-02-01 DOI: 10.1016/j.comptc.2025.115085

Lucas Sousa Martins , Beatriz Alves Bentes , Tricia Naicker , Thavendran Govender , Hendrik Gerhardus Kruger , Cláudio Nahum Alves , Jerônimo Lameira , José Rogério A. Silva

Melanogenesis produces human melanin, which protects against UV radiation but can lead to skin issues and severe cancers if not appropriately regulated. The enzyme tyrosinase (TYR) plays a crucial role in melanin production, so inhibiting it is an essential target for controlling melanin levels. This study applied classical and quantum computational methods to examine how TYR interacts with inhibitors based on arylpiperidine and arylpiperazine. Using classical molecular dynamics (MD) simulations and the Linear Interaction Energy (LIE) method, we identified a strong correlation (r² = 0.963) between computational and experimental binding free energies, underscoring the accuracy of these approaches. Additionally, residual decomposition analysis revealed the critical role of electrostatic interactions with Cu²⁺ ions at the active site, along with van der Waals interactions involving key residues, including Phe197, Pro201, Val218, Asn205, and Arg209, which are pivotal for inhibitor effectiveness. These findings are further supported by Free Energy Perturbation (FEP) calculations, which demonstrate excellent agreement with experimental data (r² = 0.843), providing robust validation of the computational models. Additionally, quantum mechanical (QM) calculations using the DFT (wB97XD/6-311++G(d,p)) method uncovered electronic factors that influence inhibitor binding. Analyzing the frontier molecular orbitals (FMOs) and QM descriptors for L04, L08 and L19 inhibitors provided insights into TYR binding by arylpiperidine and arylpiperazine-based compounds. This thorough computational analysis improves our understanding of TYR inhibition and helps guide the development of treatments for conditions related to melanogenesis.

{"title":"Unravelling the mechanism of tyrosinase inhibition by arylpiperidine and arylpiperazine derivatives: A computational approach","authors":"Lucas Sousa Martins , Beatriz Alves Bentes , Tricia Naicker , Thavendran Govender , Hendrik Gerhardus Kruger , Cláudio Nahum Alves , Jerônimo Lameira , José Rogério A. Silva","doi":"10.1016/j.comptc.2025.115085","DOIUrl":"10.1016/j.comptc.2025.115085","url":null,"abstract":"<div><div>Melanogenesis produces human melanin, which protects against UV radiation but can lead to skin issues and severe cancers if not appropriately regulated. The enzyme tyrosinase (TYR) plays a crucial role in melanin production, so inhibiting it is an essential target for controlling melanin levels. This study applied classical and quantum computational methods to examine how TYR interacts with inhibitors based on arylpiperidine and arylpiperazine. Using classical molecular dynamics (MD) simulations and the Linear Interaction Energy (LIE) method, we identified a strong correlation (<em>r</em><sup>2</sup> = 0.963) between computational and experimental binding free energies, underscoring the accuracy of these approaches. Additionally, residual decomposition analysis revealed the critical role of electrostatic interactions with Cu<sup>2+</sup> ions at the active site, along with van der Waals interactions involving key residues, including Phe197, Pro201, Val218, Asn205, and Arg209, which are pivotal for inhibitor effectiveness. These findings are further supported by Free Energy Perturbation (FEP) calculations, which demonstrate excellent agreement with experimental data (<em>r</em><sup>2</sup> = 0.843), providing robust validation of the computational models. Additionally, quantum mechanical (QM) calculations using the DFT (wB97XD/6-311++G(d,p)) method uncovered electronic factors that influence inhibitor binding. Analyzing the frontier molecular orbitals (FMOs) and QM descriptors for L04, L08 and L19 inhibitors provided insights into TYR binding by arylpiperidine and arylpiperazine-based compounds. This thorough computational analysis improves our understanding of TYR inhibition and helps guide the development of treatments for conditions related to melanogenesis.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1244 ","pages":"Article 115085"},"PeriodicalIF":3.0,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143160667","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Oxygen evolution reaction mechanism on platinum dioxide surfaces based on density functional theory calculations

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry

Pub Date : 2025-02-01 DOI: 10.1016/j.comptc.2024.115020

Xiru Cao, Zhibin Tan, Chen Ji, Changwei Pan

The oxygen evolution reaction (OER) counterbalances the hydrogen evolution reaction (HER) during water dissociation under an electric field. Platinum (Pt) group metals and their oxides exhibit considerable durability as electrocatalysts for water dissociation. However, an atomic-level understanding of the OER on Pt-oxide surfaces at high potential remains elusive because of the limited experimental techniques for tracking dynamic surface species involved in adsorption, electron transfer, or interactions. Herein, the OER mechanisms involving water nucleophilic attack (WNA) and intramolecular oxygen coupling (IMOC) were studied on Pt and platinum dioxide (PtO₂) surfaces using density functional theory (DFT) calculations, indicating that the WNA mechanism dominates the OER on Pt and PtO₂ electrode surfaces. The OER activity on the PtO₂(100) surface is better than the PtO₂(111) surface due to the high overpotential obtained on PtO₂(111). These findings offer valuable insights into the OER mechanism on oxidized Pt surfaces and suggest new strategies for designing and optimizing Pt-based catalysts for improved stability and performance.

{"title":"Oxygen evolution reaction mechanism on platinum dioxide surfaces based on density functional theory calculations","authors":"Xiru Cao, Zhibin Tan, Chen Ji, Changwei Pan","doi":"10.1016/j.comptc.2024.115020","DOIUrl":"10.1016/j.comptc.2024.115020","url":null,"abstract":"<div><div>The oxygen evolution reaction (OER) counterbalances the hydrogen evolution reaction (HER) during water dissociation under an electric field. Platinum (Pt) group metals and their oxides exhibit considerable durability as electrocatalysts for water dissociation. However, an atomic-level understanding of the OER on Pt-oxide surfaces at high potential remains elusive because of the limited experimental techniques for tracking dynamic surface species involved in adsorption, electron transfer, or interactions. Herein, the OER mechanisms involving water nucleophilic attack (WNA) and intramolecular oxygen coupling (IMOC) were studied on Pt and platinum dioxide (PtO<sub>2</sub>) surfaces using density functional theory (DFT) calculations, indicating that the WNA mechanism dominates the OER on Pt and PtO<sub>2</sub> electrode surfaces. The OER activity on the PtO<sub>2</sub>(100) surface is better than the PtO<sub>2</sub>(111) surface due to the high overpotential obtained on PtO<sub>2</sub>(111). These findings offer valuable insights into the OER mechanism on oxidized Pt surfaces and suggest new strategies for designing and optimizing Pt-based catalysts for improved stability and performance.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1244 ","pages":"Article 115020"},"PeriodicalIF":3.0,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143160006","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

A mechanistic study of CO oxidation on PdO(1 0 1) surface

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry

Pub Date : 2025-02-01 DOI: 10.1016/j.comptc.2024.115037

Chengcheng Ao , Chunlan Qin , Lidong Zhang , Shanshan Ruan

Palladium oxide (PdO) possesses excellent adsorption activity and catalytic properties for CO oxidation reactions. In this study, density functional theory (DFT) was used to investigate CO oxidation reactions on PdO(1 0 1) surface via Eley-Rideal (E-R), Langmuir-Hinshelwood (L-H), and Mars-van Krevelen (MVK) mechanisms. Transition state theory was used to calculate the rate constants for elementary reactions. The oxidation of CO by lattice oxygen through the MVK mechanism is favored due to its lower rate-determining energy barrier compared to the E-R and L-H mechanisms. Furthermore, the secondary oxidation reaction of CO with an adsorbed oxygen atom was studied, revealing that the presence of adsorbed oxygen on the catalyst surface significantly enhances the oxidation of CO. These findings provide an in-depth insight into CO oxidation reactions on PdO and facilitate the development of CO catalytic oxidation models.

引用次数: 0

First-principles calculations to investigate Electronic, half-metallicity, thermodynamics, thermoelectric and mechanical properties of new Half-Heusler alloys FeCoZ (Z = Si, Ge, and Pb)

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry

Pub Date : 2025-02-01 DOI: 10.1016/j.comptc.2025.115066

Maryam Touqir , G. Murtaza , Ahmad Ayyaz , Ahmad Usman , M.Basit Shakir , Saba Saleem , Hummaira khan , Muhammad Umair Ashraf , Khalid M. Elhindi

FeCoZ compounds (where Z = Si, Ge, or Pb) are essential for spintronics and thermoelectric applications. This study, using density functional theory and PBE-GGA for exchange–correlation, explores their structural, electrical, magnetic, thermoelectric, thermodynamic, and elastic properties. Density of states analysis and spin-polarized band structures indicate that all three compounds have an indirect bandgap in the spin-up (↑) channel and are metallic in the spin-down (↓) channel. The exchange mechanism is finally produced by splitting the degeneracy of Co’s 3d-states via the John-Teller distortion. Ferromagnetic stability in FeCoZ (Z = Si, Ge, or Pb) is shown by negative N_oα and N_oβ values. Thermoelectric properties are derived using the BoltzTraP method. The increasing PF in alloys indicates their potential use in high-temperature thermoelectric applications. Consequently, the elevated ZT value produced in the spin-up condition indicates that these alloys are suitable for thermoelectric applications, and the quasi-harmonic Debye model indicates thermodynamic stability. Poisson’s ratio, Pugh’s ratio, and Cauchy’s pressure confirm mechanical stability and ductility. Overall, these compounds, suited for spintronic applications, exhibit half-metallicity, ferromagnetism, and high intrinsic magnetic moments.

{"title":"First-principles calculations to investigate Electronic, half-metallicity, thermodynamics, thermoelectric and mechanical properties of new Half-Heusler alloys FeCoZ (Z = Si, Ge, and Pb)","authors":"Maryam Touqir , G. Murtaza , Ahmad Ayyaz , Ahmad Usman , M.Basit Shakir , Saba Saleem , Hummaira khan , Muhammad Umair Ashraf , Khalid M. Elhindi","doi":"10.1016/j.comptc.2025.115066","DOIUrl":"10.1016/j.comptc.2025.115066","url":null,"abstract":"<div><div>FeCoZ compounds (where Z = Si, Ge, or Pb) are essential for spintronics and thermoelectric applications. This study, using density functional theory and PBE-GGA for exchange–correlation, explores their structural, electrical, magnetic, thermoelectric, thermodynamic, and elastic properties. Density of states analysis and spin-polarized band structures indicate that all three compounds have an indirect bandgap in the spin-up (↑) channel and are metallic in the spin-down (↓) channel. The exchange mechanism is finally produced by splitting the degeneracy of Co’s 3d-states via the John-Teller distortion. Ferromagnetic stability in FeCoZ (Z = Si, Ge, or Pb) is shown by negative N<sub>o</sub>α and N<sub>o</sub>β values. Thermoelectric properties are derived using the BoltzTraP method. The increasing PF in alloys indicates their potential use in high-temperature thermoelectric applications. Consequently, the elevated ZT value produced in the spin-up condition indicates that these alloys are suitable for thermoelectric applications, and the quasi-harmonic Debye model indicates thermodynamic stability. Poisson’s ratio, Pugh’s ratio, and Cauchy’s pressure confirm mechanical stability and ductility. Overall, these compounds, suited for spintronic applications, exhibit half-metallicity, ferromagnetism, and high intrinsic magnetic moments.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1244 ","pages":"Article 115066"},"PeriodicalIF":3.0,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143160051","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

A first principle study of Nitrogen/Carbon replacement in a set of β-aminoacrolein/β-thioaminoacrolein derivatives

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry

Pub Date : 2025-02-01 DOI: 10.1016/j.comptc.2024.115053

Malihe Shahraki, Alireza Nowroozi, Ebrahim Nakhaei

This study systematically investigates the impact of N/C substitution in β-aminoacrolein/β-thioaminoacrolein derivatives at various theoretical levels. Key electronic energy components, including electron configuration, nitrogen atom positioning, lone pair-lone pair (Lp-Lp) repulsion, and resonance-assisted hydrogen bonding (RAHB), are evaluated. Results reveal that electron configuration contributes the most stabilizing energy (∼-16 Hartree), while nitrogen positioning and Lp-Lp repulsions destabilizes structures, following the trend: N2 < N1 < N3. RAHB energies are strongly influenced by nitrogen count, with stability improving in the order: N1 (−0.0145) < N2 (−0.0273) < N3 (−0.0370) < N1N2 (−0.0418) < N1N3 (−0.0515) < N2N3 (−0.0643) < N1N2N3 (-0.0788H). Furthermore, energetic, structural, spectral, and topological descriptors support these findings. Interestingly, the aromaticity index indicates a slight reduction in π-electron delocalization (π-ED) with N/C substitution, challenging conventional RAHB theory.

{"title":"A first principle study of Nitrogen/Carbon replacement in a set of β-aminoacrolein/β-thioaminoacrolein derivatives","authors":"Malihe Shahraki, Alireza Nowroozi, Ebrahim Nakhaei","doi":"10.1016/j.comptc.2024.115053","DOIUrl":"10.1016/j.comptc.2024.115053","url":null,"abstract":"<div><div>This study systematically investigates the impact of N/C substitution in β-aminoacrolein/β-thioaminoacrolein derivatives at various theoretical levels. Key electronic energy components, including electron configuration, nitrogen atom positioning, lone pair-lone pair (Lp-Lp) repulsion, and resonance-assisted hydrogen bonding (RAHB), are evaluated. Results reveal that electron configuration contributes the most stabilizing energy (∼-16 Hartree), while nitrogen positioning and Lp-Lp repulsions destabilizes structures, following the trend: N2 < N1 < N3. RAHB energies are strongly influenced by nitrogen count, with stability improving in the order: N1 (−0.0145) < N2 (−0.0273) < N3 (−0.0370) < N1N2 (−0.0418) < N1N3 (−0.0515) < N2N3 (−0.0643) < N1N2N3 (-0.0788H). Furthermore, energetic, structural, spectral, and topological descriptors support these findings. Interestingly, the aromaticity index indicates a slight reduction in π-electron delocalization (π-ED) with N/C substitution, challenging conventional RAHB theory.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1244 ","pages":"Article 115053"},"PeriodicalIF":3.0,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143160072","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Influence of external electric field regulating hydrogen adsorption on graphene quantum dots, graphene quantum dots with defects, and metal-ion-doped graphene quantum dots

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry

Pub Date : 2025-02-01 DOI: 10.1016/j.comptc.2024.115050

Thanawit Kuamit , Fadjar Mulya , Sirilak Kongkaew , Vudhichai Parasuk

Hydrogen storage is crucial for efficient hydrogen energy utilization, but current materials often require extreme conditions, such as low temperatures (<20.15 K) or high pressures (350–700 atm), and an ideal adsorption energy between −0.2 and −0.6 eV. This study employs density functional theory (DFT) to explore hydrogen adsorption on graphene quantum dots (GQDs), including pristine GQDs, nitrogen-substituted divacancy defect GQDs (4N-GQDs), and metal-ion-doped 4N-GQDs (M-4N-GQDs, M = Ti²⁺, Fe²⁺, Cu²⁺, Zn²⁺). Pristine and 4N-GQDs show comparable adsorption energies (−0.02 eV), while M-4N-GQDs exhibit stronger adsorption, ranging from −0.221 to −0.025 eV. Ti²⁺-4N-GQD achieves an optimal adsorption energy of −0.221 eV, making it highly suitable for hydrogen storage. The metal center’s charge transfer upon hydrogen adsorption influences binding strength. An external electric field (EEF) further reduces adsorption energy, promoting H₂ desorption. These results highlight Ti²⁺-4N-GQD’s potential for regulating H₂ adsorption and desorption in hydrogen storage applications.

{"title":"Influence of external electric field regulating hydrogen adsorption on graphene quantum dots, graphene quantum dots with defects, and metal-ion-doped graphene quantum dots","authors":"Thanawit Kuamit , Fadjar Mulya , Sirilak Kongkaew , Vudhichai Parasuk","doi":"10.1016/j.comptc.2024.115050","DOIUrl":"10.1016/j.comptc.2024.115050","url":null,"abstract":"<div><div>Hydrogen storage is crucial for efficient hydrogen energy utilization, but current materials often require extreme conditions, such as low temperatures (<20.15 K) or high pressures (350–700 atm), and an ideal adsorption energy between −0.2 and −0.6 eV. This study employs density functional theory (DFT) to explore hydrogen adsorption on graphene quantum dots (GQDs), including pristine GQDs, nitrogen-substituted divacancy defect GQDs (4N-GQDs), and metal-ion-doped 4N-GQDs (M-4N-GQDs, M = Ti<sup>2+</sup>, Fe<sup>2+</sup>, Cu<sup>2+</sup>, Zn<sup>2+</sup>). Pristine and 4N-GQDs show comparable adsorption energies (−0.02 eV), while M-4N-GQDs exhibit stronger adsorption, ranging from −0.221 to −0.025 eV. Ti<sup>2+</sup>-4N-GQD achieves an optimal adsorption energy of −0.221 eV, making it highly suitable for hydrogen storage. The metal center’s charge transfer upon hydrogen adsorption influences binding strength. An external electric field (EEF) further reduces adsorption energy, promoting H<sub>2</sub> desorption. These results highlight Ti<sup>2+</sup>-4N-GQD’s potential for regulating H<sub>2</sub> adsorption and desorption in hydrogen storage applications.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1244 ","pages":"Article 115050"},"PeriodicalIF":3.0,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143160079","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Mechanistic insights into the role of Glu103-mediated hydrogen bond shift in quercetin catalysis by Pirin homologs

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry

Pub Date : 2025-02-01 DOI: 10.1016/j.comptc.2024.115047

Chang Yuan , Guangju Chen , Hongwei Tan , Zongchao Jia

YhhW and hPirin, as Pirin homologs, catalyze the conversion of quercetin to 2-protocatechuoyl-phloroglucinol carboxylic acid and CO. Compared to hPirin, YhhW exhibits lower catalytic efficiency in quercetin oxygenolysis and lacks C-terminal α-helix and Metal-Glu103 coordination. In this work, combined QM/MM calculations and MD simulations are utilized to investigate the detailed mechanisms of quercetin oxygenolysis by YhhW and hpirin. MD simulations reveal that the C-terminal helix in hPirin is crucial for stabilizing Metal-Glu103 coordination. QM/MM calculations further reveal that this coordination not only stabilizes the intermediate but also facilitates hydrogen bond shifts between Glu103 and the carbonyl group of quercetin, optimizing charge distribution and promoting the final ring formation. In contrast, the distal positioning of Glu103 in YhhW disrupts efficient hydrogen bond switching, leading to diminished activity. This work provides deeper insights into quercetin oxygenolysis mechanisms by Pirin homologs and sheds light on the role of hydrogen bond in enzymatic reactions.

{"title":"Mechanistic insights into the role of Glu103-mediated hydrogen bond shift in quercetin catalysis by Pirin homologs","authors":"Chang Yuan , Guangju Chen , Hongwei Tan , Zongchao Jia","doi":"10.1016/j.comptc.2024.115047","DOIUrl":"10.1016/j.comptc.2024.115047","url":null,"abstract":"<div><div>YhhW and hPirin, as Pirin homologs, catalyze the conversion of quercetin to 2-protocatechuoyl-phloroglucinol carboxylic acid and CO. Compared to hPirin, YhhW exhibits lower catalytic efficiency in quercetin oxygenolysis and lacks C-terminal α-helix and Metal-Glu103 coordination. In this work, combined QM/MM calculations and MD simulations are utilized to investigate the detailed mechanisms of quercetin oxygenolysis by YhhW and hpirin. MD simulations reveal that the C-terminal helix in hPirin is crucial for stabilizing Metal-Glu103 coordination. QM/MM calculations further reveal that this coordination not only stabilizes the intermediate but also facilitates hydrogen bond shifts between Glu103 and the carbonyl group of quercetin, optimizing charge distribution and promoting the final ring formation. In contrast, the distal positioning of Glu103 in YhhW disrupts efficient hydrogen bond switching, leading to diminished activity. This work provides deeper insights into quercetin oxygenolysis mechanisms by Pirin homologs and sheds light on the role of hydrogen bond in enzymatic reactions.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1244 ","pages":"Article 115047"},"PeriodicalIF":3.0,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143160646","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

ReaxFF molecular dynamics investigation of hot spot under electric field in RDX embedded with carbon nanotube

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry

Pub Date : 2025-02-01 DOI: 10.1016/j.comptc.2025.115083

Feng Miao , Lilai Wei , Min Xu , Xinlu Cheng , Zheng Wang , Shiquan Feng

Artificial defects in energetic materials can alter their hotspot formation and decomposition processes. In this paper, we set up the RDX model embedded with carbon nanotube (CNT) and investigate the process of the hot spot formation and propagation in the CNT-embedded RDX composite under the applied external electric field using ReaxFF molecular dynamics. The early inter-molecular reactions were also analyzed. Results show that the hot spot is formed around CNT due to the conversion of strain energy of the embedded CNT in the applied electric field. And as the hot spot grows, a combustion layer is generated. During the propagation of the hot spot, the speed of combustion front increases with the time. By analyzing the types and quantities of the main intermediate products during the early decomposition reaction, we found that the presence of an electric field promotes inter-molecular decomposition reactions of CNT-embedded RDX composite.

引用次数: 0

Effect on Au adatom of the different configurations of BnNn (n = 1–3) co-doped graphene

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry

Pub Date : 2025-02-01 DOI: 10.1016/j.comptc.2024.115007

Yan-ni Wen , Chuan Zhang , Pan Zhao , Quan Zhang , You Xie

The effects of different amounts of BN atom pairs on the structural and electronic properties of doped graphene, as well as the adsorption of Au atoms, were studied by first-principles calculations. The results show that the first-nearest-neighbor structure of B and N atoms was the most stable, and perfect BN hexagon rings can be substituted for BNC ones with increasing number of BN atom pairs in BN co-doped graphene. In the co-doped graphene, the optimal adsorption site for Au atoms was on top of a B atom. The site on the B atom between N and C atoms was more stable than that between N and N atoms. All optimal configurations of B_nN_n co-doped graphene were semiconductors, which turned into metals when an Au atom was adsorbed. These results are of great significance in guiding new research on the adsorption of BN co-doped graphene with the selection of doping configurations.

引用次数: 0

Investigation of surface modified armchair type (5,5) single walled carbon nanotube with Si and B dopant atoms towards the evaluation of selective delivery of aceclidine drug: A DFT approach

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry

Pub Date : 2025-02-01 DOI: 10.1016/j.comptc.2024.115035

Özge Bağlayan , Emrah Akan

Controlled drug delivery studies based on single walled carbon nanotubes (SWCNTs) have become an important research field. In the scope of this work, computational considerations based on the density functional theory, the controlled and selective delivery attempts of silicon and boron decorated SWCNTs towards the aceclidine drug molecule were investigated. The structure and reactivity relationship together with some important diagnostic vibrational bands of double Si-B doped SWCNT and its interacted form with the aceclidine were investigated. It was observed that by selective determination of the interaction sites of aceclidine molecule, it is possible to produce stable systems with Si and B-modified SWCNTs with acceptable recovery times for possible extended and selective drug delivery assessments.

引用次数: 0

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