Computational and Theoretical Chemistry最新文献_第10页

Theoretical design of AK1 fluorescent probe via molecular engineering: enhancing Cu2+ selectivity and fluorescence lifetime AK1荧光探针的分子工程理论设计：提高Cu2+选择性和荧光寿命

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2026-02-01 Epub Date: 2025-12-16 DOI: 10.1016/j.comptc.2025.115637

Zongyao Zhang, Yulin Zhou, Yan Jiang, Zhengdao Li, Yuxin Wang, Yu Wang, Jianbao Wu

{"title":"Theoretical design of AK1 fluorescent probe via molecular engineering: enhancing Cu2+ selectivity and fluorescence lifetime","authors":"Zongyao Zhang, Yulin Zhou, Yan Jiang, Zhengdao Li, Yuxin Wang, Yu Wang, Jianbao Wu","doi":"10.1016/j.comptc.2025.115637","DOIUrl":"10.1016/j.comptc.2025.115637","url":null,"abstract":"<div><div>Copper ions (cu<sup>2+</sup>) play crucial physiological roles but become toxic in excess, necessitating selective fluorescent probes for their detection. This study employed DFT and TD-DFT methods to investigate the sensing mechanism of probe AK1 toward Cu<sup>2+</sup> and explored substituent effects on its performance. Charge transfer analysis revealed that only AK1-Cu exhibits significant electron redistribution, confirming high selectivity. The fluorescence quenching mechanism was identified as metal-to-ligand charge transfer (MLCT) through hole-electron and DOS analyses. Introducing electron-withdrawing groups (COOH, Br) enhanced charge transfer efficiency, improving detection capability. Conversely, electron-donating groups (NH₂, OH) extended the fluorescence lifetime from 2.069 ns to 2.465 ns, boosting sensitivity and anti-interference capacity. These findings provide fundamental insights into fluorescence behaviors and establish design principles for developing high-performance metal ion probes</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1256 ","pages":"Article 115637"},"PeriodicalIF":3.0,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145836696","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

Highly sensitive detection of dissolved transformer gases on Pd modified g-C3N4:A first-principles study Pd改性g-C3N4上溶解变压器气体的高灵敏度检测：第一性原理研究

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2026-02-01 Epub Date: 2025-12-21 DOI: 10.1016/j.comptc.2025.115642

Ying Duan , Jide Zhang , Shuai Yuan , YunPeng Ge , ZengMing Qin , ShuaiWei Wang

{"title":"Highly sensitive detection of dissolved transformer gases on Pd modified g-C3N4:A first-principles study","authors":"Ying Duan , Jide Zhang , Shuai Yuan , YunPeng Ge , ZengMing Qin , ShuaiWei Wang","doi":"10.1016/j.comptc.2025.115642","DOIUrl":"10.1016/j.comptc.2025.115642","url":null,"abstract":"<div><div>The adsorption of three typical dissolved gases (CO, C<sub>2</sub>H<sub>2</sub>, and C<sub>2</sub>H<sub>4</sub>) from oil-immersed transformers on Pd-modified g-C<sub>3</sub>N<sub>4</sub> was studied by DFT. A strong interaction is observed between the Pd atom and the C<sub>3</sub>N<sub>4</sub>, indicated by a binding energy of −4.936 eV. To understand the adsorption characteristics of the Pd-C<sub>3</sub>N<sub>4</sub>, we fully analyzed its adsorption configurations, charge density difference, and electronic properties. This analysis results that chemisorption occurs in three systems. The sensing response was analyzed to evaluate the resistive sensing potential of the Pd-C<sub>3</sub>N<sub>4</sub> for CO, C<sub>2</sub>H<sub>2</sub>, and C<sub>2</sub>H<sub>4</sub>. The results indicate a high sensitivity for these gases. WF analysis reveals the potential of the Pd-C<sub>3</sub>N<sub>4</sub> for WF-based C<sub>2</sub>H<sub>4</sub> sensing. The results indicate that the Pd-C<sub>3</sub>N<sub>4</sub> holds significant promise for dissolved gas sensing. This suggests it could be further explored as a typical sensing device to monitor the operational status of oil-immersed transformers, providing a valuable tool for condition assessment.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1256 ","pages":"Article 115642"},"PeriodicalIF":3.0,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145836694","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

Tuning surface stability and hydrogen diffusion on nano magnesium surface via nonmetallic heteroatom functionalization: A first-principles study 非金属杂原子功能化调控纳米镁表面稳定性和氢扩散：第一性原理研究

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2026-02-01 Epub Date: 2025-12-09 DOI: 10.1016/j.comptc.2025.115630

Haipeng Chen , Wenran Meng , Yiming Li , Shuwen Hou , Minjian Yang , Pei Liu , Baozhong Liu

{"title":"Tuning surface stability and hydrogen diffusion on nano magnesium surface via nonmetallic heteroatom functionalization: A first-principles study","authors":"Haipeng Chen , Wenran Meng , Yiming Li , Shuwen Hou , Minjian Yang , Pei Liu , Baozhong Liu","doi":"10.1016/j.comptc.2025.115630","DOIUrl":"10.1016/j.comptc.2025.115630","url":null,"abstract":"<div><div>Nano-Mg-based hydrogen storage materials exhibit superior hydrogen storage performance, but their poor safety hinder practical applications. A promising strategy to improve the safety of these materials involves constructing a nonmetallic heteroatom passivation layer on nano-Mg surface through small molecules dissociation. Herein, first-principles calculation was employed to study the adsorption and dissociation of CH<sub>4</sub>, NH<sub>3</sub>, H<sub>2</sub>O, and H<sub>2</sub>S molecules on Mg(0001), as well as to clarify the effect of the passivation layer on hydrogen diffusion. The introduction of heteroatom enhances small molecules adsorption through strengthened orbital hybridization between H and Mg atoms. Increasing heteroatom coverage reduces the density of states near the Fermi level, lowers surface energy, and improves surface stability, consequently increasing the dissociation energy barriers of small molecules and increasing the diffusion energy barriers of hydrogen. H<sub>2</sub>S emerges as the ideal option for constructing a passivation layer because it can readily form a passivation layer and effectively balance safety and hydrogen diffusion. This study can provide valuable insights for designing nano-Mg-based hydrogen storage materials with optimized safety and thermodynamic properties.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1256 ","pages":"Article 115630"},"PeriodicalIF":3.0,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145748299","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

First-principles investigation of phosphorus-rich Zintl phases X₄P₆ (X = K, Rb, Cs) for efficient visible-light-driven photocatalytic energy conversion 富磷Zintl相X₄P₆（X = K, Rb, Cs）高效可见光催化能量转换的第一性原理研究

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2026-02-01 Epub Date: 2025-12-29 DOI: 10.1016/j.comptc.2025.115653

S. Bendouda, M. Batouche, M.E.A. El Goutni, T. Seddik, Baltach Hadj

{"title":"First-principles investigation of phosphorus-rich Zintl phases X₄P₆ (X = K, Rb, Cs) for efficient visible-light-driven photocatalytic energy conversion","authors":"S. Bendouda, M. Batouche, M.E.A. El Goutni, T. Seddik, Baltach Hadj","doi":"10.1016/j.comptc.2025.115653","DOIUrl":"10.1016/j.comptc.2025.115653","url":null,"abstract":"<div><div>This comprehensive study employs density functional theory (DFT) calculations within the WIEN2k framework to systematically explore the structural, electronic, optical, and photocatalytic properties of phosphorus-rich Zintl-phase compounds X₄P₆, where X represents the alkali metals K, Rb, or Cs. Electronic structure calculations using the HSE hybrid functional reveal indirect bandgaps ranging from 1.23 eV (K₄P₆) to 1.40 eV (Cs₄P₆), optimally positioned for visible-light absorption, with enhanced charge-carrier dynamics driven by orbital hybridization. Optical characterizations demonstrate strong absorption coefficients exceeding 20 × 10<sup>4</sup> cm<sup>−1</sup> across the visible spectrum, with K₄P₆ exhibiting superior light-harvesting efficiency. Band-edge alignment calculations confirm thermodynamic suitability for spontaneous water splitting, with conduction-band minima at −0.11 to −0.20 eV and valence-band maxima at +1.12 to +1.20 eV versus the normal hydrogen electrode (NHE), with Cs₄P₆ offering optimal overpotentials. This extended analysis, enriched with in-depth physical insights into lattice dynamics, charge transport, and optical interactions, establishes X₄P₆ compounds as highly promising candidates for sustainable solar-to‑hydrogen energy conversion, with potential for further optimization through compositional engineering.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1256 ","pages":"Article 115653"},"PeriodicalIF":3.0,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145880312","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

Effect of 3d transition metal doping (Mn, Fe, Co, Ni) on the electronic and magnetic properties of Pd alloys at low impurity concentrations: An Ab initio study 三维过渡金属掺杂（Mn, Fe, Co, Ni）对低杂质Pd合金电子和磁性能的影响：从头算研究

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2026-02-01 Epub Date: 2025-11-28 DOI: 10.1016/j.comptc.2025.115620

Irina I. Piyanzina , Zarina I. Minnegulova , Regina M. Burganova , Oleg V. Nedopekin , Igor V. Yanilkin , Vasiliy S. Stolyarov , Amir I. Gumarov

{"title":"Effect of 3d transition metal doping (Mn, Fe, Co, Ni) on the electronic and magnetic properties of Pd alloys at low impurity concentrations: An Ab initio study","authors":"Irina I. Piyanzina , Zarina I. Minnegulova , Regina M. Burganova , Oleg V. Nedopekin , Igor V. Yanilkin , Vasiliy S. Stolyarov , Amir I. Gumarov","doi":"10.1016/j.comptc.2025.115620","DOIUrl":"10.1016/j.comptc.2025.115620","url":null,"abstract":"<div><div>Low-impurity ferromagnetism remains a challenging problem without a unified theoretical description. We systematically investigate Pd<span><math><mrow><msub><mrow></mrow><mrow><mn>1</mn><mo>−</mo><mi>x</mi></mrow></msub><mi>M</mi><msub><mrow><mi>e</mi></mrow><mrow><mi>x</mi></mrow></msub></mrow></math></span> alloys (Me = Mn, Fe, Co, Ni) using first-principles DFT across impurity concentrations from 1 to 100at.<span><math><mtext>%</mtext></math></span>. Our refined methodology accurately predicts magnetic and electronic properties, tracing the transition from isolated magnetic impurities to bulk ferromagnetism. We identify critical concentrations where spontaneous magnetization appears and observe a sharp onset of magnetic ordering at dilute limits. For Mn- and Ni-doped systems, the critical concentration is found near 3at.%, corresponding to ferrimagnetic ordering in both cases. In contrast, Fe- and Co-doped alloys exhibit no distinct critical threshold within the studied range, suggesting that the onset occurs below 1at.%. Pd-Fe displays ferrimagnetic behavior, while Pd-Co is in ferromagnetic state. Overall, the maximal magnetic moments per impurity are similar for all series, lying within <span><math><mrow><mn>13</mn><mo>−</mo><mn>15</mn><msub><mrow><mi>μ</mi></mrow><mrow><mi>B</mi></mrow></msub></mrow></math></span>. Moreover, electronic structure analysis, including atomic, spin-, and orbital-resolved density of states, clarifies the formation and spatial evolution of magnetic clusters. This work provides new theoretical insights into the microscopic mechanisms underlying low-impurity ferromagnetism in Pd-based alloys.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1256 ","pages":"Article 115620"},"PeriodicalIF":3.0,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145691183","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

Exploring the stability and reactivity of Ga, In, and Hg interactions with TNT: Insights from DFT calculations 探索Ga， In和Hg与TNT相互作用的稳定性和反应性：来自DFT计算的见解

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2026-02-01 Epub Date: 2025-11-17 DOI: 10.1016/j.comptc.2025.115596

Jerimiah A. Zamora, Michelle L. Pantoya, Adelia J.A. Aquino

{"title":"Exploring the stability and reactivity of Ga, In, and Hg interactions with TNT: Insights from DFT calculations","authors":"Jerimiah A. Zamora, Michelle L. Pantoya, Adelia J.A. Aquino","doi":"10.1016/j.comptc.2025.115596","DOIUrl":"10.1016/j.comptc.2025.115596","url":null,"abstract":"<div><div>This work models the interaction of Ga, In, and Hg with the nitroaromatic explosive 2,4,6-trinitrotolulene (TNT) using density functional theory (DFT). The electronic properties of Ga and In are hypothesized to destabilize TNT and may induce decomposition when in atomic scale proximity. TNT configurations (monomer, dimer, and trimer) were examined. The formation energies (ΔE<sub>f</sub>), enthalpies (ΔH<sub>f</sub>), and Gibbs free energies (ΔG<sub>f</sub>), energy gap (Δε), charge analysis (NPA), deformation energies (E<sub>d</sub>), stabilization energy (E<sup>(2)</sup>), and weak interaction (NCI) are computed for all complexes. Ga-(TNT)<sub>n</sub> and In-(TNT)<sub>n</sub> complexes show enhanced reactivity across all configurations, with decreasing energy gaps as n increases, consistent with prior DFT studies on Al–TNT complexes. NPA, E<sup>(2)</sup>, and NCI analyses indicate charge transfer, orbital overlap, and steric effects driving Ga and In complexes formation, but not for Hg. Overall, thermodynamic results suggest Ga and In may destabilize TNT, offering potential for applications that neutralize its explosive potential.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1256 ","pages":"Article 115596"},"PeriodicalIF":3.0,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145578654","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

Quantum chemical studies on chelator combination in Hg2+, Pb2+ and UO22+ poisonings 螯合剂组合对Hg2+、Pb2+和UO22+中毒的量子化学研究

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2026-02-01 Epub Date: 2025-11-20 DOI: 10.1016/j.comptc.2025.115599

Xiaoyan Cao , Michael Dolg

{"title":"Quantum chemical studies on chelator combination in Hg2+, Pb2+ and UO22+ poisonings","authors":"Xiaoyan Cao , Michael Dolg","doi":"10.1016/j.comptc.2025.115599","DOIUrl":"10.1016/j.comptc.2025.115599","url":null,"abstract":"<div><div>A systematic quantum chemical investigation was conducted at the density functional theory level, employing relativistic pseudopotentials for Hg, Pb, and U, to investigate the detoxification from heavy metal ions (M<sup>2+</sup> = Hg<sup>2+</sup>, Pb<sup>2+</sup>, and UO<sub>2</sub><sup>2+</sup>) using the chelator combination of H₂BAL (British Anti-Lewisite) and H₄DMSA (meso-dimercaptosuccinic acid). Target compounds for detoxification included model systems of a classical zinc-finger protein (ZnF) and calmodulin (CaM), where Zn<sup>2+</sup>and Ca<sup>2+</sup> were replaced by a poisonous M<sup>2+</sup> ion, i.e., Hg<sup>2+</sup>-ZnF, Pb<sup>2+</sup>-ZnF, Pb<sup>2+</sup>-CaM, and UO<sub>2</sub><sup>2+</sup>-CaM. It was found that M<sup>2+</sup> coordinates with up to two DMSA units to form stable complexes, whereas for BAL the coordination numbers were two for Hg<sup>2+</sup> and Pb<sup>2+</sup>, and four for UO<sub>2</sub><sup>2+</sup>. The calculated negative changes of Gibbs free energies ΔG in the metal-ligand exchange reactions between M<sup>2+</sup>-ZnF and neutral/anionic BAL indicate thermodynamically spontaneous processes. Our results demonstrate that the H<sub>2</sub>BAL/H<sub>4</sub>DMSA combination might be a promising strategy for uranyl (UO<sub>2</sub><sup>2+</sup>) detoxification.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1256 ","pages":"Article 115599"},"PeriodicalIF":3.0,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145578656","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

Unveiling crystalline modifications on the energy landscape of Cr3Si3N8 using the multi-methodological approach 利用多方法揭示Cr3Si3N8晶体修饰的能量景观

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2026-02-01 Epub Date: 2025-12-11 DOI: 10.1016/j.comptc.2025.115632

T. Škundrić , J.C. Schön , J. Zagorac , M. Pejić , D. Zagorac

{"title":"Unveiling crystalline modifications on the energy landscape of Cr3Si3N8 using the multi-methodological approach","authors":"T. Škundrić , J.C. Schön , J. Zagorac , M. Pejić , D. Zagorac","doi":"10.1016/j.comptc.2025.115632","DOIUrl":"10.1016/j.comptc.2025.115632","url":null,"abstract":"<div><div>A multi-methodological approach combining global energy landscape exploration, systematic structure design, and data mining that had been previously successfully applied to Cr<sub>2</sub>SiN<sub>4</sub> and CrSi<sub>2</sub>N<sub>4</sub>, was also employed to explore the range of potential modifications in Cr<sub>3</sub>Si<sub>3</sub>N<sub>8</sub>. The global optimization method identified eight promising low-energy structure candidates and successfully determined the global minimum. Additionally, the data mining method identified one promising structure candidate, while the Primitive Cell for Atom Exchange (PCAE) approach generated two additional promising candidates, bringing the total number of energetically favorable structures to eleven. All candidates were re-optimized by <em>ab initio</em> calculations employing two functionals, GGA-PBE and LDA-PZ, and their chemical bonding was investigated. To assess the stability and mechanical properties of the predicted crystal structures and their behavior under extreme conditions, the <em>E(V)</em> and <em>H(p)</em> curves were computed on the <em>ab initio</em> level, the Born stability criteria were checked, and the bulk modulus, volume, total energy, and Gibbs free energy were calculated within a pressure range of up to 10 GPa.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1256 ","pages":"Article 115632"},"PeriodicalIF":3.0,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145796689","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

Aging-induced changes in the molecular structure and interactions of pavement asphalt 老化诱导的路面沥青分子结构变化及其相互作用

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2026-01-01 Epub Date: 2025-10-31 DOI: 10.1016/j.comptc.2025.115579

Peng Cui , Shideng Yuan , Xuxue Zhang , Lin Wang , Xiaorong Cao , Heng Zhang

{"title":"Aging-induced changes in the molecular structure and interactions of pavement asphalt","authors":"Peng Cui , Shideng Yuan , Xuxue Zhang , Lin Wang , Xiaorong Cao , Heng Zhang","doi":"10.1016/j.comptc.2025.115579","DOIUrl":"10.1016/j.comptc.2025.115579","url":null,"abstract":"<div><div>Asphalt aging critically influences pavement durability, underscoring the need to understand its molecular changes. This study explored the changes in the molecular structure and interactions of pavement virgin and aged asphalt. Research suggests that the introduction of heteroatoms during the aging process primarily alters the fundamental characteristics of asphalt molecules, such as broadening their electrostatic potential distribution (by approximately 30 %), weakening the uniform negative electrostatic potential of the central aromatic rings, and doubling the polarity of asphalt molecules (from 7.9 to 16.0). The changes in molecular properties directly affect the aggregation characteristics between different asphalt molecules. Compared to the virgin asphalt molecules, the dimers of aged asphalts exhibit higher interaction energies (−61.81 kcal mol<sup>−1</sup> vs. -39.25 kcal mol<sup>−1</sup>). This interaction improves asphalt stability and durability but can increase brittleness and cracking, especially at low temperatures. The findings clarify asphalt aging mechanisms and their impact on pavement durability.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1255 ","pages":"Article 115579"},"PeriodicalIF":3.0,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145414265","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

Molecular dynamics insights of organic and inorganic aerosol interactions with a DPPC-based lung surfactant membrane model 基于dppc的肺表面活性剂膜模型的有机和无机气溶胶相互作用的分子动力学见解

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2026-01-01 Epub Date: 2025-10-27 DOI: 10.1016/j.comptc.2025.115557

Samaneh Boroomand , Delara Mohammad-Aghaie , Fatemeh Mohammadpour

{"title":"Molecular dynamics insights of organic and inorganic aerosol interactions with a DPPC-based lung surfactant membrane model","authors":"Samaneh Boroomand , Delara Mohammad-Aghaie , Fatemeh Mohammadpour","doi":"10.1016/j.comptc.2025.115557","DOIUrl":"10.1016/j.comptc.2025.115557","url":null,"abstract":"<div><div>This study investigates the effect of organic aerosols, focusing on fulvic acid (FA), compared to inorganic aerosols represented by tri-silicic acid (TSA), on the DPPC-based Lung Surfactant Membrane Model. Although ADME (absorption, distribution, metabolism, and excretion) predictions indicate that highly water-soluble organic aerosols have minimal health risks due to low bioavailability, experimental data often challenge these assumptions. Utilizing molecular dynamics (MD) simulations, we analyze the interactions of FA and TSA with a model pulmonary surfactant membrane (DPPC bilayer). Our findings demonstrate that FA inflicts significantly greater damage to the DPPC bilayer compared to TSA, contradicting prevailing beliefs regarding the relative safety of organic aerosols. This research emphasizes the intricate nature of biological interactions and highlights the critical need for a more comprehensive understanding of how organic aerosols impact pulmonary membranes. Insights gained from this study may guide the development of effective treatment strategies for health issues associated with aerosol exposure.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1255 ","pages":"Article 115557"},"PeriodicalIF":3.0,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145414263","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