Journal of Molecular Modeling最新文献

{"title":"Theoretical exploration of iseluxine as a promising natural antioxidant","authors":"Hoang Thi Tue Trang,&nbsp;Nguyen Ngoc Anh Thu,&nbsp;Nguyen Xuan Ha","doi":"10.1007/s00894-026-06666-y","DOIUrl":"10.1007/s00894-026-06666-y","url":null,"abstract":"<div><h3>Context</h3><p>Iseluxine (ISL), an isoquinolinone alkaloid derived from <i>Iseia luxurians</i>, exhibits remarkable antioxidant potential, surpassing conventional antioxidants such as vitamin C and BHA in vitro. To clarify its radical-scavenging behavior, density functional theory (DFT) calculations were conducted against key reactive oxygen and nitrogen species (ROS and RNS), including HO^•, CH₃O^•, CH₃OO^•, HOO^•, NO^•, NO₂^•, and O₂^•–. Three mechanisms, formal hydrogen atom transfer (fHAT), sequential electron transfer–proton transfer (SETPT), and sequential proton loss–electron transfer (SPLET) were examined in gas, water, and lipid-like (pentylethanoate) media. Thermodynamic analysis identified the O6–H bond as the most reactive site due to its low bond dissociation enthalpy and proton affinity. Kinetic modeling indicated efficient HOO^• scavenging via the SET pathway in water, with a rate constant of 1.8 × 10⁶ M⁻¹ s⁻¹, significantly higher than that of Trolox. ISL also showed strong activity against CH₃O^•, CH₃OO^•, and NO₂, but limited reactivity toward NO, and O₂^•–, emphasizing its selective antioxidant potential.</p><h3>Methods</h3><p>Density functional theory (DFT) calculations were performed using the M06-2X functional with the 6-31G(d,p)//6–311 +  + G(d,p) basis set for single-point energy, geometry optimizations and kinetic calculations. Thermodynamic and kinetic parameters were obtained following the QM-ORSA protocol, combined with the SMD solvation model to simulate aqueous and pentylethanoate media.</p></div>","PeriodicalId":651,"journal":{"name":"Journal of Molecular Modeling","volume":"32 3","pages":""},"PeriodicalIF":2.5,"publicationDate":"2026-02-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147282002","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Comprehensive computational investigation for exploring physical properties of mechanically stable layered chalcogenides X2CdSe4 (X = Ga, Tl) for optoelectronic applications","authors":"Rabail Fatima,&nbsp;R. M. Arif Khalil","doi":"10.1007/s00894-026-06658-y","DOIUrl":"10.1007/s00894-026-06658-y","url":null,"abstract":"<div><h3>Context</h3><p>The Ruddlesden–Popper (RP) chalcogenides are considered to be excellent materials for use in efficient photovoltaic and optoelectronic devices. In this manuscript, the structural, mechanical, electronic, bond stiffness, and optical and vibrational properties of <i>X</i>₂CdSe₄ (<i>X</i> = Ga, Tl) are examined. The structural optimization and occurrence of the negative cohesive energy ensure their structural stability. The positive elastic constants confirm their mechanical stability from 0 to 10 GPa. These chalcogenides are noticed to be semiconductor because of the significant direct energy bandgap of 2.73 eV and 2.13 eV using TB-mBJ and 2.67 eV and 1.99 eV using TB-mBJ + SOC for Ga₂CdSe₄ and Tl₂CdSe₄, respectively. PDOS unveils major contribution of Ga-<i>s</i>, Tl <i>s/d</i>, Cd-<i>d</i>, and Se-<i>p</i> orbitals towards improvement of their electronic performance. Comparatively, Tl₂CdSe₄ exhibits the lowest effective mass presenting greater carrier mobility. As their relative stiffness is greater than <span>(1/2)</span>, so these materials may be opted for ceramics with low fracture toughness and damage tolerance. Optical parameters entailing the refractive index, optical conductivity, dielectric function, and absorption coefficient are explored. Phonons modes are noticed at some imaginary frequencies in a specific direction of the tetragonal crystal structure. It is the first computational effort entrusted for <i>X</i>₂CdSe₄ (<i>X</i> = Ga, Tl) that may assist the future researchers for synthesizing.</p><h3>Methods</h3><p>In this ab initio study, all calculations are made by the full potential linearly augmented plane wave (FP-LAPAW) technique in purview of the density functional theory (DFT)-based WIEN2K simulation code. The band structure is calculated while using the TB-mBJ and TB-mBJ + SOC functional. Voigt-Reuss-Hill approximation is utilized to seek mechanical stability where elastic constants obey Born’s criterion. Kramers–Kronig relations have been used to explore optical properties. The density functional perturbation theory (DFPT) is employed to determine the vibrational behavior of the lattice atoms.\u0000</p></div>","PeriodicalId":651,"journal":{"name":"Journal of Molecular Modeling","volume":"32 3","pages":""},"PeriodicalIF":2.5,"publicationDate":"2026-02-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147281872","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Electronic reactivity mapping of triphenylmethane dyes: An integrated DFT and Fukui function study of their oxidative behaviour","authors":"Mohammed Guerti,&nbsp;Wafaa Cheikh,&nbsp;Mohammed Arab Ait Tayeb,&nbsp;Karim Ouadah,&nbsp;Khadidja Smail,&nbsp;Sofiane Benmetir,&nbsp;Fatima Zohra Fadel,&nbsp;Noureddine Tchouar","doi":"10.1007/s00894-026-06652-4","DOIUrl":"10.1007/s00894-026-06652-4","url":null,"abstract":"<div><h3>Context</h3><p>Triphenylmethane dyes remain among the most persistent cationic pollutants due to their extended π-conjugation and high structural stability, which limit their susceptibility to oxidation. To rationalise their molecular reactivity and identify the electronic factors controlling their degradation behaviour, we investigated three representative dyes, Basic Blue 1 (BB1), Basic Green 4 (BG4) and Basic Violet 2 (BV2) using an integrated DFT framework. The comparative HOMO–LUMO gaps that revealed reactivity descriptors suggest that the three dyes have similar almost stability. Nevertheless, fragments containing nitrogen atoms are consistently highlighted by condensed Fukui indices and molecular electrostatic potential (MESP) maps as the major nucleophilic centers. Strong electrostatic polarization around these nitrogen atoms further supports their role as key reactive sites. Density of states (DOS) describes the distribution of electronic states as a function of energy, whereas the partial density of states (PDOS) resolves this distribution into contributions from specific atoms or molecular fragments. Fragment-resolved DOS and PDOS analysis shows significant orbital overlap of nitrogen fragments in the deep valence region, followed by clear differentiation near the frontier orbitals. This distribution explains their preferential involvement in oxidative cleavage mechanisms. Together, Fukui, MESP, and DOS/PDOS analyses outline a coherent reactivity pattern that identifies the structural regions most vulnerable to oxidative attack, offering valuable insights for predicting degradation under advanced oxidation conditions.</p><h3>Methods</h3><p>All quantum-chemical calculations were performed using Gaussian 16, <i>Multiwfn</i> 3.8 was utilized to evaluate reactivity descriptors, which included MESP surfaces, and DOS/PDOS. The LC-BLYP/6–31 +  + G (d,p) level of theory was selected after benchmarking several functional and basis sets. Solvent effects were included through the CPCM implicit solvation model with water.</p></div>","PeriodicalId":651,"journal":{"name":"Journal of Molecular Modeling","volume":"32 3","pages":""},"PeriodicalIF":2.5,"publicationDate":"2026-02-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147281848","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Theoretical calculation of SiC/TiS2 heterojunction nanomaterials as anti-nephropathy drug carriers","authors":"Yiqian Fang,&nbsp;Qian Jiang,&nbsp;Ting Luo,&nbsp;Jian Xiong,&nbsp;Xiaoxia Lin,&nbsp;Qian Yang","doi":"10.1007/s00894-026-06656-0","DOIUrl":"10.1007/s00894-026-06656-0","url":null,"abstract":"<div><h3>Context</h3><p>Nanomaterial-based drug delivery systems offer an effective approach for treating nephropathy. In this study, first-principle calculations were employed to systematically investigate the electronic properties of SiC/TiS₂, SiC/TiS₂/SiC, and TiS₂/SiC/TiS₂ heterojunctions, as well as to evaluate their potential as carriers for the anti-nephropathy drug mycophenolic acid (MPA). The results show that all three heterojunctions exhibit excellent kinetic and thermal stability, with adsorption energies for MPA reaching −3.221 eV, −3.732 eV, and −3.703 eV, respectively. The band gaps of the heterojunctions (1.092 to 1.201 eV) are significantly reduced compared to monolayer SiC (3.361 eV) and TiS₂ (0.807 eV). A charge transfer of 0.22 to 0.28 |e| occurs from MPA to the substrate. After adsorption of MPA on the heterojunction, the optical absorption coefficient reaches 2.35 × 10⁵ cm⁻¹ and can be modulated by strain. These characteristics make the SiC/TiS₂ heterojunction an ideal candidate material for drug delivery carriers.</p><h3>Methods</h3><p>All computational analyses conducted in this study were grounded in DFT and executed utilizing the CASTEP software package integrated within the Materials Studio software suite. The interactions between ionic cores and valence electrons were modeled employing norm-conserving pseudopotentials. The exchange–correlation effects were treated using the Perdew–Burke–Ernzerhof functional within the framework of the generalized gradient approximation.</p></div>","PeriodicalId":651,"journal":{"name":"Journal of Molecular Modeling","volume":"32 3","pages":""},"PeriodicalIF":2.5,"publicationDate":"2026-02-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147281946","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Molecular insights into CO₂ capture by Piperidinium amino acid ionic liquids: a combined DFT and MD approach","authors":"Khusboo Dubey,&nbsp;Raghu Nath Behera","doi":"10.1007/s00894-026-06661-3","DOIUrl":"10.1007/s00894-026-06661-3","url":null,"abstract":"<div><h3>Context</h3><p>Amino acid–based ionic liquids (AAILs) have emerged as promising materials for CO₂ capture. In this work, we present a combined molecular dynamics (MD) and density functional theory (DFT) study of the CO₂ sorption behaviour in three piperidinium AAILs. DFT calculations were employed to investigate the chemisorption of CO₂ through two intramolecular proton transfer pathways leading to the formation of carbamate or carbamic acid. The results indicate that [Pip][Lys] and [Pip][Arg] proceed through the carbamate pathway, while [Pip][His] proceeds through the carbamic acid pathway. MD simulations were carried out to study the physicochemical properties and dynamics of CO₂ absorption in AAILs. The CO₂ molecules tend to accumulate at the AAIL/CO₂ interface prior to diffusing into the AAIL phase, following the order [Pip][His] &gt; [Pip][Arg] &gt; [Pip][Lys]. Upon CO₂ sorption, the lifetimes of hydrogen bonds between cation and anion decrease, leading to enhanced ion mobility and increased self-diffusion coefficients. The strongest anion-CO₂ interaction was found for the [Pip][His] system, while the fastest dynamics was observed for the [Pip][Lys] system.</p><h3>Method</h3><p>Density functional theory calculations at the M06-2X/6-311++G(d,p) level were employed to examine interaction energy and CO₂ chemisorption mechanisms supported by Atoms-In-Molecules (AIM) analysis. Classical molecular dynamics simulations using the OPLS-AA force field were performed to investigate the physicochemical properties as well as the dynamics of CO₂ absorption in AAILs.</p><h3>Graphical abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":651,"journal":{"name":"Journal of Molecular Modeling","volume":"32 3","pages":""},"PeriodicalIF":2.5,"publicationDate":"2026-02-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147281921","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Soot formation and evolution for different carbon dioxide additions at high temperature by ReaxFF molecular dynamics","authors":"Xiao Jiang,&nbsp;Yuxin Dong,&nbsp;Qing Zhang,&nbsp;Hongmei Liu,&nbsp;Bing Pan,&nbsp;Xuedong Liu","doi":"10.1007/s00894-026-06645-3","DOIUrl":"10.1007/s00894-026-06645-3","url":null,"abstract":"<div><h3>Context</h3><p>The chemical effect of carbon dioxide (CO₂) addition on soot formation in flames is significant for developing cleaner combustion technologies, but its atomistic mechanisms remain elusive. This work investigates the formation and evolution of soot nanoparticles from polycyclic aromatic hydrocarbons (PAHs) in ethylene flames under different CO₂ additions using ReaxFF molecular dynamics (MD) simulations. The simulation reveals a three-stage process from PAHs to curved fullerene-like soot particles: nucleation, surface growth/coagulation, and graphitization. The results demonstrate that CO₂ effectively suppresses soot mass growth and nucleation primarily by consuming H radicals to reduce the reactivity of PAH precursors, while enhanced concentrations of oxidizers (OH and CO₂) promote the oxidation of soot nanoparticles.</p><h3>Methods</h3><p>The initial atomic configurations were constructed and energy-minimized using Materials Studio. All molecular dynamics simulations were performed using the LAMMPS software package with the ReaxFF reactive force field which parameters were optimized for large hydrocarbon interactions. The initial system comprised a mixture of PAH molecules, small species (C₂H₂, H, OH), and varying amounts of CO₂, based on compositions derived from chemical kinetic calculations. Simulations were conducted in the NVT ensemble at 3000 K for 1 ns. To ensure statistical reliability, each simulation case was run with three independent repetitions, and the results reported for analysis (e.g., carbon atom counts, radical populations) represent the average values. Chemical reaction pathways were analyzed using the ChemTraYzer program, and visualization was performed with VMD.</p></div>","PeriodicalId":651,"journal":{"name":"Journal of Molecular Modeling","volume":"32 3","pages":""},"PeriodicalIF":2.5,"publicationDate":"2026-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146256867","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Theoretical and Experimental Investigation of Triphenylamine-Containing Hole Transport Materials with Side-Chain Isomerization","authors":"Yan Zhang,&nbsp;Xiaorui Liu","doi":"10.1007/s00894-026-06659-x","DOIUrl":"10.1007/s00894-026-06659-x","url":null,"abstract":"<div><h3>Context</h3><p>In perovskite solar cells (PSCs), hole transport materials (HTMs) are crucial for charge extraction and transport. Therefore, molecular design of HTMs is an effective method to enhance PSCs performance. Considering that triphenylamine is a common group for constructing HTMs, molecules PD-Cz and MD-Cz were designed based on a carbazole-diphenylamine backbone with isomeric triphenylamine. Density functional theory (DFT), molecular dynamics (MD) simulations, and Marcus theory were employed to study the geometric structures, photoelectric properties, and hole transport properties of the designed HTMs. Simulated results indicate that differences in intermolecular interactions lead to a higher hole mobility in PD-Cz than that of MD-Cz. After synthesizing PD-Cz and MD-Cz and applying them to PSCs, it was found that PD-Cz exhibits higher hole mobility, good film-forming ability, and excellent capability to inhibit electron–hole recombination. Consequently, under the same conditions, the PCE of PSC devices based on PD-Cz reached 23.05%, which is higher than the PCE of MD-Cz (19.50%). The mutual confirmation of experimental results and theoretical models demonstrates that model by employing a side-chain triphenylamine isomerization strategy in this work is expected to provide guidance for designing novel HTMs.</p><h3>Methods</h3><p>DFT and TD-DFT calculations were carried out by the Gaussian 09. The ground-state geometry for the investigated molecules were optimized using the B3P86/6-311G(d, p) functional and basis set. The optical properties of the investigated molecules were calculated by TD-PBE0/6-31G(d) functional and basis set in dichloromethane solution with a polarizable continuum model (PCM). The MD simulations for the investigated molecules were conducted using the Gromacs program. Throughout the entire simulation process, the General Amber Force Field (GAFF) for HTMs and Universal Force Field (UFF) for perovskite was employed. The site energies, charge transfer integrals and overlap integrals were simulated at the PW91/TZP level using the ADF program.</p></div>","PeriodicalId":651,"journal":{"name":"Journal of Molecular Modeling","volume":"32 3","pages":""},"PeriodicalIF":2.5,"publicationDate":"2026-02-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146218190","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Effect of graphene on the conformation and dynamics of atactic polystyrene in toluene","authors":"Krishna Patel,&nbsp;Bhushan Dharmadhikari,&nbsp;Prabir Patra,&nbsp;Jayati Sarkar","doi":"10.1007/s00894-026-06655-1","DOIUrl":"10.1007/s00894-026-06655-1","url":null,"abstract":"<div><h3>Context</h3><p>Polymer nanocomposites gain functionality from nanoscale fillers, yet the magnitude of structural and transport changes imparted by an isolated graphene sheet to dilute atactic polystyrene (aPS) chains in a good solvent remains unclear. We probe how chain dimensions, conformational statistics, cohesive energy density, and diffusivity respond to graphene when the matrix is dominated by toluene, a processing-relevant solvent. The results provide quantitative guidance for the rational design of dilute polymer nanocomposites in which graphene predominantly modulates the local structure without significantly altering the global chain statistics.</p><h3>Methods</h3><p>All-atom molecular dynamics simulations with the COMPASS II force field were performed for aPS oligomers containing 30 and 50 repeat units at 298 K. Each system (1, 3, or 5 chains) was equilibrated and sampled for 10 ns with 2 fs timestep in Materials Studio, both with and without a 2.46 nm graphene sheet. Ensemble analyses covered end-to-end distances, radii of gyration, probability densities, mean-squared displacements, diffusivities, cohesive energy density, and interaction-energy traces, providing statistically converged comparisons across compositions.</p></div>","PeriodicalId":651,"journal":{"name":"Journal of Molecular Modeling","volume":"32 3","pages":""},"PeriodicalIF":2.5,"publicationDate":"2026-02-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146218278","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Density functional theory study on the structure and energy properties of high-energy–density materials based on trinitrophenyl azacyclic compounds","authors":"Xinyue Zhang,&nbsp;Jiaming Guo,&nbsp;Xinhua Peng","doi":"10.1007/s00894-026-06651-5","DOIUrl":"10.1007/s00894-026-06651-5","url":null,"abstract":"<div><h3>Context</h3><p>The synergistic enhancement of both energy and safety in energetic materials is importance. Conventional polynitroaromatics like (e.g., HNS, TATB) offer high thermal stability but limited energy density, while nitrogen‑rich heterocycles (e.g., diazoles, triazoles) possess high energy density yet suffer from high sensitivity and poor thermal stability. In this research, five polycyclic energetic structures were designed by combining thermally stable polynitrophenyl units with high‑energy five‑membered nitrogen‑rich heterocycles via imine bridges. Density functional theory (DFT) calculations systematically correlated their electronic/molecular microstructures (e.g., electron density distribution, geometry) with macroscopic properties including detonation velocity and density. All designed compounds exhibited outstanding explosive performance, with detonation velocities (<i>D</i>_<i>v</i>) of 7892–8618 m·s⁻¹, detonation pressures (<i>P</i>) of 27.9–34.4 GPa, and high enthalpies of formation (380.82–719.52 kJ·mol⁻¹). Compounds <b>2</b> and <b>3</b> performed particularly well, surpassing HNS (7612 m·s⁻¹) and TATB (8144 m·s⁻¹) in detonation velocity. Moreover, all compounds showed excellent impact resistance (<i>h</i>_<i>50</i>, 26–37 cm), comparable to HMX and RDX. Overall, this work provides theoretical guidance and candidate structures for developing high‑energy, low‑sensitivity energetic materials with promising application potential.</p><h3>Method</h3><p>Theoretical calculations were performed using the Gaussian 09 software package. Structural geometric optimization and frequency analysis were all calculated using the DFT-B3LYP3 method with a 6-31G(d,p) basis set. Subsequently, the single-point energy of the pre-optimized structures was evaluated at DFT/B3LYP3/6-31G(d,p) levels. Electrostatic potential energy and other related calculations were performed using the spectrum analysis software Multiwfn<b>_</b>3.8<b>_</b>dev. Regional visualization was achieved through the VMD 1.9.3 program.</p></div>","PeriodicalId":651,"journal":{"name":"Journal of Molecular Modeling","volume":"32 3","pages":""},"PeriodicalIF":2.5,"publicationDate":"2026-02-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s00894-026-06651-5.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146218206","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Atomic scale deformation mechanisms in Cu/Zr multilayers in nano-scratching processes","authors":"Ruihan Li,&nbsp;Xiangchen Li,&nbsp;Huan Liu,&nbsp;Pengyue Zhao","doi":"10.1007/s00894-026-06662-2","DOIUrl":"10.1007/s00894-026-06662-2","url":null,"abstract":"<div><h3>Context</h3><p>Cu/Zr multilayers have important applications in high-strength structural materials, wear-resistant coatings, and microelectronic devices. This study presents a molecular dynamics model to simulate the diamond scratching process of Cu/Zr multilayers, examining the effects of parameters such as scratching speed and depth on this process. The simulations were conducted at different scratching speeds and scratching depths. The results indicate that scratching speed significantly influences the location of chip formation on the surface of the Cu/Zr multilayers. Moreover, increasing scratching depth results in larger chip volumes and higher scratching forces. This study enhances our understanding of how scratching parameters influence the behavior of Cu/Zr multilayers, providing valuable insights for their applications.</p><h3>Methods</h3><p>In this study, Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) is used to simulate the entire scratching process, and EAM potential function is used to describe the interaction forces between atoms during the scratching process. After the simulation is completed, use the open visualization software OVITO to process the simulation results and obtain images.</p></div>","PeriodicalId":651,"journal":{"name":"Journal of Molecular Modeling","volume":"32 3","pages":""},"PeriodicalIF":2.5,"publicationDate":"2026-02-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146218218","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}