Computational Materials Science最新文献

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Scaling law-informed machine learning for predicting thermal and electrical properties of polymers: A physics-based approach 基于比例定律的机器学习预测聚合物的热电性质:一种基于物理的方法
IF 3.1 3区 材料科学
Computational Materials Science Pub Date : 2025-04-10 DOI: 10.1016/j.commatsci.2025.113887
Han Xu , Xuexian Yu , Jun Liu , Xiang Gao
{"title":"Scaling law-informed machine learning for predicting thermal and electrical properties of polymers: A physics-based approach","authors":"Han Xu ,&nbsp;Xuexian Yu ,&nbsp;Jun Liu ,&nbsp;Xiang Gao","doi":"10.1016/j.commatsci.2025.113887","DOIUrl":"10.1016/j.commatsci.2025.113887","url":null,"abstract":"<div><div>Polymer materials hold great promise for a wide range of applications due to their unique structures and properties. Using machine learning to predict their properties is a highly promising approach. However, the limited number of polymer databases hinders the application of machine learning methods. In this work, we choose to introduce physical prior knowledge at the output layer of the model by fitting the scaling law relationships satisfied by polymer to predict their properties. This approach of introducing physical prior knowledge at the output layer does not conflict with other methods of incorporating prior knowledge, such as molecular encoding and model pre-training, indicating its good portability and potential for application in more polymer property prediction models. We design the model structure from a perspective that aligns with physicochemical intuition. We first validate the model’s effectiveness and portability on a small dataset containing 1,070 data points and finally use this method to successfully predict the electrical conductivity of polymer electrolyte materials with an R<sup>2</sup> value of approximately 0.8. This modeling approach is expected to open up new avenues for polymer property prediction.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"253 ","pages":""},"PeriodicalIF":3.1,"publicationDate":"2025-04-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143814795","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Introducing long-range particle interactions into phase-field models of sintering using continuum mechanics principles 用连续介质力学原理将长程粒子相互作用引入烧结相场模型
IF 3.1 3区 材料科学
Computational Materials Science Pub Date : 2025-04-10 DOI: 10.1016/j.commatsci.2025.113844
Vladimir Ivannikov , Peter Munch , Thomas Ebel , Regine Willumeit–Römer , Christian J. Cyron
{"title":"Introducing long-range particle interactions into phase-field models of sintering using continuum mechanics principles","authors":"Vladimir Ivannikov ,&nbsp;Peter Munch ,&nbsp;Thomas Ebel ,&nbsp;Regine Willumeit–Römer ,&nbsp;Christian J. Cyron","doi":"10.1016/j.commatsci.2025.113844","DOIUrl":"10.1016/j.commatsci.2025.113844","url":null,"abstract":"<div><div>This work presents a novel meso-scale phase-field model of solid-state sintering that couples the continuum thermodynamics and continuum mechanics governing the sintering process. The microstructure evolution is described by a system of equations consisting of one Cahn–Hilliard equation and a set of Allen–Cahn equations to distinguish neighboring particles. These equations are coupled with the balance of momentum of linear elasticity. The latter is defined by applying the Wang sintering forces as distributed body loads to compute advection velocities for the phase-field equations. This introduces long-range interaction mechanisms between particles. Our numerical implementation uses monolithic coupling and implicit time integration. It is based on the <span>hpsint</span> code, an efficient matrix-free finite element solver for phase-field simulations of many-particle sintering processes with advanced grain tracking capabilities and block preconditioning. With a simple academic test setup that analyzes a chain of identical particles we investigate in detail the problems of the original sintering model proposed by Wang around two decades ago and then clearly demonstrate how our new coupled approach resolves them. We then study a series of two- and three-dimensional benchmark problems to demonstrate the advantages of our novel model that clearly exhibits invariance of shrinkage regarding the model size (number of particles in the packing) and renders microstructures whose metrics agree well with estimates based on analytical and experimental studies.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"253 ","pages":"Article 113844"},"PeriodicalIF":3.1,"publicationDate":"2025-04-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143816076","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Effects of abrasive scratching depth on chemical reaction of SiC substrate 磨料划伤深度对SiC衬底化学反应的影响
IF 3.1 3区 材料科学
Computational Materials Science Pub Date : 2025-04-10 DOI: 10.1016/j.commatsci.2025.113864
Xue Li , Dongdong Zhao , Ning Liu , Pengfei Wu , Wentao Liu , Yongwei Zhu
{"title":"Effects of abrasive scratching depth on chemical reaction of SiC substrate","authors":"Xue Li ,&nbsp;Dongdong Zhao ,&nbsp;Ning Liu ,&nbsp;Pengfei Wu ,&nbsp;Wentao Liu ,&nbsp;Yongwei Zhu","doi":"10.1016/j.commatsci.2025.113864","DOIUrl":"10.1016/j.commatsci.2025.113864","url":null,"abstract":"<div><div>The mechanism of mechanical and chemical interaction in chemical mechanical polishing (CMP) process is still elusive, which has great limitations on the improvement of material removal efficiency of SiC. In this paper, the molecular dynamics simulation was used to study the reaction process between scratched SiC and H<sub>2</sub>O<sub>2</sub> solution at different temperatures. The effects of scratching behavior of diamond abrasive on the chemical reactivity of SiC surface were studied, focusing on the types and quantities of reaction groups, the micromechanical properties of SiC surface and the structural phase transition. The simulation results showed that the existence of surface scratches can not only greatly enhance the chemical reactivity of SiC surface, resulting in an increase in the variety of reactive groups and making a promotion to the formation of polyhydroxy-silicon and metasilicic acid structures, but also dramatically reduce its surface nanoindentation hardness and elastic modulus. Additionally, the scratching experiment and the C/Si/O binding energy site obtained by XPS have also verified the enhancement effects of diamond abrasive scratching on the chemical reactivity of SiC surface. The work reveals the effect mechanism of mechanical action on chemical action in detail and helps with deeper understanding of the CMP process of SiC wafer.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"253 ","pages":"Article 113864"},"PeriodicalIF":3.1,"publicationDate":"2025-04-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143816077","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Mapping knowledge structure and themes trends of corrosion detection of steel: A bibliometric analysis 钢铁腐蚀检测的知识结构和主题趋势:文献计量学分析
IF 3.1 3区 材料科学
Computational Materials Science Pub Date : 2025-04-09 DOI: 10.1016/j.commatsci.2025.113889
Wei Chen , Jia Hou , Shaojin Hao , Yating Zhu , Mingyu Yu
{"title":"Mapping knowledge structure and themes trends of corrosion detection of steel: A bibliometric analysis","authors":"Wei Chen ,&nbsp;Jia Hou ,&nbsp;Shaojin Hao ,&nbsp;Yating Zhu ,&nbsp;Mingyu Yu","doi":"10.1016/j.commatsci.2025.113889","DOIUrl":"10.1016/j.commatsci.2025.113889","url":null,"abstract":"<div><div>Detecting steel corrosion is critical for maintaining the safety and longevity of key infrastructures, such as buildings and bridges. Corrosion weakens steel, reduces the lifespan of structures, and presents potential public safety risks, making its detection an essential area of research. This study employs bibliometric analysis to examine 1,484 papers indexed in the Web of Science from 2001 to 2024, providing insights into trends and emerging topics in steel corrosion detection. Key findings include: (1) A significant rise in publications since 2015, though there is still room for improvement in research quality; (2) Limited collaboration, with research often concentrated within individual organizations or small research groups, rather than across institutions; (3) A focus on corrosion detection methods based on electrochemical techniques, non-destructive testing, and image processing, with increasing emphasis on machine vision and deep learning in recent years. Future research should emphasize greater collaboration across institutions, international borders, and disciplines to foster innovative approaches. Advances in deep learning, IoT, and 5G are anticipated to drive the development of real-time, predictive corrosion monitoring systems, boosting automation and detection accuracy. This study provides a comprehensive review of current research, revealing key issues and trends in corrosion detection. The insights and recommendations aim to support scholars and engineers in advancing technological innovation and practical applications in this critical area.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"253 ","pages":"Article 113889"},"PeriodicalIF":3.1,"publicationDate":"2025-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143800161","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Enhanced thermoelectric properties and high carrier mobility of two-dimensional SbBiSY2 (Y = Se, Te) and their Janus monolayers 二维SbBiSY2 (Y = Se, Te)及其Janus单层的热电性能增强和高载流子迁移率
IF 3.1 3区 材料科学
Computational Materials Science Pub Date : 2025-04-08 DOI: 10.1016/j.commatsci.2025.113884
KM Sujata , Ramandeep Singh , Rekha Garg Solanki , Ashok Kumar
{"title":"Enhanced thermoelectric properties and high carrier mobility of two-dimensional SbBiSY2 (Y = Se, Te) and their Janus monolayers","authors":"KM Sujata ,&nbsp;Ramandeep Singh ,&nbsp;Rekha Garg Solanki ,&nbsp;Ashok Kumar","doi":"10.1016/j.commatsci.2025.113884","DOIUrl":"10.1016/j.commatsci.2025.113884","url":null,"abstract":"<div><div>The electronic transport and thermoelectric characteristics of SbBiSY<sub>2</sub> (Y = Se, Te) and their Janus monolayers are investigated utilizing Boltzmann transport equation (BTE) and electron–phonon dynamics through first-principles computations. Ab initio molecular dynamics (AIMD) simulation, and phonon spectra calculations validate the thermodynamic and dynamic stabilities of these monolayers. These monolayers are semiconductor in nature with carrier mobility reaching up to 204 cm<sup>2</sup> V<sup>−1</sup>s<sup>−1</sup>. The lattice thermal conductivity <span><math><mrow><mo>(</mo><msub><mi>κ</mi><mi>l</mi></msub><mo>)</mo></mrow></math></span>, at ambient temperature are calculated to be 1.89 W/mK, 1.08 W/mK, and 0.81 W/mK, 0.56 W/mK, 0.17 W/mK for SbBiSTe<sub>2</sub>, SbBiSSe<sub>2</sub>, and Janus SbBiSTeSe, SbBiSTeS, SbBiSSeS monolayers, respectively. The thermoelectric figure of merit, ZT, is significantly enhanced, primarily owing to low values of lattice thermal conductivity and high Seebeck coefficient. The ZT reaches up to 0.44, 0.98, 1.30, 1.16 and 2.16, respectively for SbBiSTe<sub>2</sub>, SbBiSSe<sub>2</sub> and Janus SbBiSTeSe, SbBiSTeS, and SbBiSSeS monolayers for p-type carrier at ambient temperature. These characteristics makes these monolayers to be promising candidates for thermoelectric applications.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"253 ","pages":"Article 113884"},"PeriodicalIF":3.1,"publicationDate":"2025-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143791200","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Electron-phonon scattering in Janus 1T-SnSSe monolayer with an asymmetric structure 具有非对称结构的Janus 1T-SnSSe单层中的电子-声子散射
IF 3.1 3区 材料科学
Computational Materials Science Pub Date : 2025-04-08 DOI: 10.1016/j.commatsci.2025.113881
WuYun DaLai, Fei Li, Kai Liu, YueXing Zhao, LuXin Wang, KaiMing Han, ShuDong Wang, GuoJun Zhao
{"title":"Electron-phonon scattering in Janus 1T-SnSSe monolayer with an asymmetric structure","authors":"WuYun DaLai,&nbsp;Fei Li,&nbsp;Kai Liu,&nbsp;YueXing Zhao,&nbsp;LuXin Wang,&nbsp;KaiMing Han,&nbsp;ShuDong Wang,&nbsp;GuoJun Zhao","doi":"10.1016/j.commatsci.2025.113881","DOIUrl":"10.1016/j.commatsci.2025.113881","url":null,"abstract":"<div><div>The thermalization of hot carriers is a critical factor in developing novel functional materials, with the electron–phonon scattering rate recognized as the primary mechanism driving this process. In this study, the electron–phonon scattering rate in Janus 1T-SnSSe monolayer near the Fermi level was calculated using density functional theory (DFT) combined with the Wannier function. The results indicated a strong dependence of the electron–phonon scattering rate on electron energy at 300 K. Among the various lattice vibration modes, the out-of-plane transverse optical phonon branch had the most significant influence on the electron–phonon scattering rate, resulting in rapid thermalization of hot carriers, with a timescale of 238 fs. This rapid thermalization was attributed to the degenerate splitting of the phonon frequency band caused by the lack of mirror symmetry at the Sn atom’s structural center. The absence of mirror symmetry led to this phonon band splitting, which accelerated the thermalization of hot carriers. Additionally, the mean free paths (MFPs) in the zigzag and armchair directions exhibited notable differences, leading to highly anisotropic transport properties in Janus 1T-SnSSe monolayer. It was concluded that the collection of hot carriers is most efficient in the zigzag direction.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"253 ","pages":"Article 113881"},"PeriodicalIF":3.1,"publicationDate":"2025-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143791199","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Antiferroelectric–ferroelectric phase transition of HfO2 and its influencing factors HfO2的反铁电-铁电相变及其影响因素
IF 3.1 3区 材料科学
Computational Materials Science Pub Date : 2025-04-07 DOI: 10.1016/j.commatsci.2025.113873
Yingjun Tan, Yao Wu, Tianpeng Duan, Ran Xiong, Jie Jiang, Min Liao, Qiong Yang
{"title":"Antiferroelectric–ferroelectric phase transition of HfO2 and its influencing factors","authors":"Yingjun Tan,&nbsp;Yao Wu,&nbsp;Tianpeng Duan,&nbsp;Ran Xiong,&nbsp;Jie Jiang,&nbsp;Min Liao,&nbsp;Qiong Yang","doi":"10.1016/j.commatsci.2025.113873","DOIUrl":"10.1016/j.commatsci.2025.113873","url":null,"abstract":"<div><div>Ferroelectric films based on hafnium oxide (HfO<sub>2</sub>) are promising materials for the next generation non-volatile memory and logic devices. However, the anti-ferroelectric (AFE) phase with the <em>Pbca</em> space group dominates the ferroelectric (FE) phase in as-grown specimens, which suppresses switchable polarization. Unraveling the wake-up mechanism from AFE to FE, as well as its influencing factors, is crucial for the fabrication and application of HfO<sub>2</sub> ferroelectrics. In this study, the nudged elastic band method was employed to simulate the AFE–FE phase transition in HfO<sub>2</sub> and to study the effects of lattice strain, electron/hole doping, and yttrium/tantalum doping. Our findings indicate that the energy barrier of the phase transition with oxygen atoms through (T) the Hf atomic planes is 34% lower than that with oxygen atoms not through (N) the Hf atomic planes. In addition, in contrast to the N-pathway, the T-pathway phase transition was almost immune to strain. Y doping can lower the energy barrier for the N-pathway phase transition, whereas Ta doping does not facilitate the phase transition. In addition, high temperatures were found to promote the AFE–FE phase transition. These results significantly contribute to our understanding of the wake-up effects of HfO<sub>2</sub>-based ferroelectrics.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"253 ","pages":"Article 113873"},"PeriodicalIF":3.1,"publicationDate":"2025-04-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143855081","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Computational design of two-dimensional MX/MY (M = In, Ga, Al; X = S, Te; Y = P, Sb, As) heterojunctions with promising optoelectronic properties 二维MX/MY (M = In, Ga, Al;X = S, Te;具有良好光电性能的Y = P, Sb, As)异质结
IF 3.1 3区 材料科学
Computational Materials Science Pub Date : 2025-04-07 DOI: 10.1016/j.commatsci.2025.113836
Hui Chen , Yuliang Mao
{"title":"Computational design of two-dimensional MX/MY (M = In, Ga, Al; X = S, Te; Y = P, Sb, As) heterojunctions with promising optoelectronic properties","authors":"Hui Chen ,&nbsp;Yuliang Mao","doi":"10.1016/j.commatsci.2025.113836","DOIUrl":"10.1016/j.commatsci.2025.113836","url":null,"abstract":"<div><div>Herein, the synergy of monolayer group III–V (MY, M = In, Ga, Al; Y = P, Sb, As) and III–VI (MX, M = In, Ga; X = S, Te) binary compounds is explored using first-principles simulations. Our results indicate that AlSb/InTe and InAs/InTe are direct-bandgap type-II heterojunctions with bandgaps of 0.54 and 0.61 eV, respectively. Compared to the two individual monolayers, the absorption spectra of the MX/MY heterojunctions exhibit a pronounced redshift and increased absorption coefficient. Especially in the near-infrared region (780–1400 nm), its optical absorption coefficient remains at a relatively high level, approximately 10<sup>5</sup> cm<sup>−1</sup>. Additionally, the application of biaxial in-plane strain effectively tunes the bandgap of these heterojunctions and extends their absorption spectra into the near-infrared range. Moreover, the charge transfer at the interface of MX/MY heterojunction reveals the characteristics of its direct type-II heterojunction. The InTe/AlSb heterojunction shows a high solar-to-hydrogen (STH) efficiency of 37.31 %, which suggesting promise for application in photocatalytic water decomposition. These findings reveal that MX/MY heterojunctions can be used for the design of high-performance optoelectronic devices.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"253 ","pages":"Article 113836"},"PeriodicalIF":3.1,"publicationDate":"2025-04-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143785677","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
The effects of the W on the phase segregation and shear strength of CrNiCo: A molecular dynamics study W对CrNiCo相偏析和剪切强度影响的分子动力学研究
IF 3.1 3区 材料科学
Computational Materials Science Pub Date : 2025-04-05 DOI: 10.1016/j.commatsci.2025.113877
Hamid Sharifi, Collin D. Wick
{"title":"The effects of the W on the phase segregation and shear strength of CrNiCo: A molecular dynamics study","authors":"Hamid Sharifi,&nbsp;Collin D. Wick","doi":"10.1016/j.commatsci.2025.113877","DOIUrl":"10.1016/j.commatsci.2025.113877","url":null,"abstract":"<div><div>The effects of W content on phase segregation and the shear strength of CrNiCo were studied using a set of newly developed modified embedded atom method interatomic potentials. The models were fit to the physical and mechanical properties of unary, binary, and ternary systems to reproduce experiment and density functional theory results. Calculations showed that phase segregation occurred at 6–10 % W content, consistent with experiment. For fully mixed systems, the simulations demonstrated that W content had little impact on the shear strength of crystals without a dislocation. However, in cases with a dislocation, a small amount of W significantly increased the shear strength in a similar manner as experiment. The presence of W was shown to cause dislocation pinning effects that hindered shear displacement.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"253 ","pages":""},"PeriodicalIF":3.1,"publicationDate":"2025-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143776596","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Modeling of nanoporous phenolic resins and investigating their CO2 adsorption behavior via molecular dynamics simulation 纳米多孔酚醛树脂的分子动力学模拟及其CO2吸附行为研究
IF 3.1 3区 材料科学
Computational Materials Science Pub Date : 2025-04-05 DOI: 10.1016/j.commatsci.2025.113878
Atsushi Izumi , Yasuyuki Shudo , Katsumi Hagita , Yoshimitsu Itoh , Mitsuhiro Shibayama
{"title":"Modeling of nanoporous phenolic resins and investigating their CO2 adsorption behavior via molecular dynamics simulation","authors":"Atsushi Izumi ,&nbsp;Yasuyuki Shudo ,&nbsp;Katsumi Hagita ,&nbsp;Yoshimitsu Itoh ,&nbsp;Mitsuhiro Shibayama","doi":"10.1016/j.commatsci.2025.113878","DOIUrl":"10.1016/j.commatsci.2025.113878","url":null,"abstract":"<div><div>A new modeling method of nanoporous phenolic resins via molecular dynamics (MD) simulation using structure-modified zeolite-templated carbons (ZTCs) as a template was developed. The cross-linking reactions of phenols were simulated within spaces defined by the surfaces of triangulated and expanded ZTCs (xZTCs) using MD simulation. The resulting low-density, porous phenolic resins with 90 % conversion formed negative replicas of xZTCs, characterized by CO<sub>2</sub>-accessible, three-dimensional nanochannels with diameters of 0.8–2.7 nm and a surface area exceeding 0.55 × 10<sup>3</sup> m<sup>2</sup> g<sup>−1</sup>. The nanochannels were structurally stable and did not collapse even under uniaxial unit cell deformation, and the elastic modulus of the porous resins was 2–3 GPa. The CO<sub>2</sub> molecules were inserted into the resin nanochannels and the partial CO<sub>2</sub> pressure was estimated by calculating the excess chemical potential. The simulated CO<sub>2</sub> adsorption isotherms followed the Henry’s isotherm model at a partial pressure below 7 kPa. This study demonstrates the applicability of the nanoporous phenolic resins modeled by the proposed method for the theoretical investigation of their CO<sub>2</sub> adsorption behavior in low partial pressure regions, which is relevant to direct air capture.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"253 ","pages":"Article 113878"},"PeriodicalIF":3.1,"publicationDate":"2025-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143777218","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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