CarbonPub Date : 2025-02-26DOI: 10.1016/j.carbon.2025.120164
Chaochen Xu , Zhijiang Ye , Simeng Hua , Philip Egberts
{"title":"Chemical adsorption-induced distinct friction behaviors of supported atomically thin nanofilm","authors":"Chaochen Xu , Zhijiang Ye , Simeng Hua , Philip Egberts","doi":"10.1016/j.carbon.2025.120164","DOIUrl":"10.1016/j.carbon.2025.120164","url":null,"abstract":"<div><div>Graphene, with its excellent mechanical properties and friction-reducing capabilities, functions as a solid lubricant and protective coating. However, environmental contamination, consisting of various compounds, elements, and molecules, can degrade these properties and is challenging to characterize. We address this difficulty to unravel the impact of contamination on graphene's tribological performance by adsorbing six different chemical reagents on graphene supported by silicon substrates. Through friction experiments, six distinct frictional behaviors were observed on these contaminated graphene samples. Specifically, benzyl alcohol, toluene, and ethanol all increased the surface friction, adhesion, and friction coefficient of graphene to varying degrees, resulting in positive frictional hysteresis. In contrast, acetone, 1-pentanol, and 1-pentane had the opposite effect to different extents. Notably, 1-pentane significantly reduced the friction coefficient of graphene, achieving superlubricity, while benzyl alcohol damaged thin layers of graphene, causing them to completely disappear. Finally, through MD simulations, we demonstrated that hydrogen bonds formed by hydroxyl groups and the carbon chain structure of the chemical contaminants cause variations in the contact area and stress/strain distribution within it, thus leading to varied surface friction. The evolution of these factors during the loading-unloading process was the primary reason behind these six distinct hysteretic friction behaviors.</div></div>","PeriodicalId":262,"journal":{"name":"Carbon","volume":"238 ","pages":"Article 120164"},"PeriodicalIF":10.5,"publicationDate":"2025-02-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143551751","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
CarbonPub Date : 2025-02-26DOI: 10.1016/j.carbon.2025.120162
Weiyang Xue , Bin Gu , Yukun Jiang , Kai Deng , Wenhao Cui , Jingmei Li , Chenglin Sun , Xiangdong Zhang
{"title":"Pd-enhanced carbon catalyst for efficient ozone removal via tuning carbon electronic properties","authors":"Weiyang Xue , Bin Gu , Yukun Jiang , Kai Deng , Wenhao Cui , Jingmei Li , Chenglin Sun , Xiangdong Zhang","doi":"10.1016/j.carbon.2025.120162","DOIUrl":"10.1016/j.carbon.2025.120162","url":null,"abstract":"<div><div>Efficient ozone removal under humid conditions remains a significant challenge due to the strong adsorption of water molecules on active sites, which hinders catalytic activity. Herein, we developed a Pd-enhanced carbon catalyst (N900PdSC) through a adsorption self-reduction and heating induced relocation method to tune the active carbon property and facilitate the electron transfer between carbon and Pd. The catalyst demonstrated remarkable ozone decomposition efficiency, on which 99.5 % of ozone removal efficiency was initially achieved, and 97.3 % of removal efficiency was still retained after 6 h at 55 % RH at bench experiments. Characterization and theoretical analyses revealed electron transfer from palladium to carbon, which enhanced carbon materials catalytic ozone removal performance. Water contact angle and sliding angle tests confirmed N900PdSC superior water resistance, reducing the competitive adsorption of water molecules. Additionally, scale-up tests demonstrated a 99.8 % ozone removal efficiency at 55 % RH with no significant deactivation observed over 100 h. The study highlights the potential of Pd-enhanced carbon materials for high-performance ozone removal, emphasizing the importance of tuning the electronic property of carbon through metal modification to overcome water resistance and enhance catalytic activity. This work gives a new pathway for the design of stable and efficient ozone-removal catalysts for practical applications in high-humidity environments.</div></div>","PeriodicalId":262,"journal":{"name":"Carbon","volume":"238 ","pages":"Article 120162"},"PeriodicalIF":10.5,"publicationDate":"2025-02-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143534512","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
CarbonPub Date : 2025-02-25DOI: 10.1016/j.carbon.2025.120152
Huihui Wang , Maolin Zhang , Dongchuan Chu , Xueping Huang , Yu Shi , Yi Zhao , Hang Qu , Dandan Li , Zhuobin Xu , Xiaohong Wang , Hao Chen , Lizeng Gao , Wei Wang
{"title":"Targeted reversal of iron deposition by highly active manganese-doped carbon dots in MRI-guided treatment of Parkinson's disease","authors":"Huihui Wang , Maolin Zhang , Dongchuan Chu , Xueping Huang , Yu Shi , Yi Zhao , Hang Qu , Dandan Li , Zhuobin Xu , Xiaohong Wang , Hao Chen , Lizeng Gao , Wei Wang","doi":"10.1016/j.carbon.2025.120152","DOIUrl":"10.1016/j.carbon.2025.120152","url":null,"abstract":"<div><div>Parkinson's disease is a common neurodegenerative disease, without effective clinical methods, but drugs to slow down the progress. Herein, a manganese-doped carbon dots nanozyme (Mn-CDs) was constructed with the ability of magnetic resonance enhancement and strong property to scavenge reactive oxygen species (ROS). Importantly, after connected to artemisinin (Art) and lactoferrin (Lf), the Art-Mn-CDs@Lf nanozyme could penetrate the blood-brain barrier (BBB) effectively and target the site of iron accumulation in the brain of PD mice, which also enhanced MR imaging of the lesion site. <em>In vitro</em> and <em>in vivo</em> experiments showed that Art-Mn-CDs@Lf could effectively alleviate the highly oxidized microenvironment, protect the mitochondrial dysfunction, reduce the excessive iron deposition, restore the expression of Tyrosine hydroxylase (TH) and misfolding of α-synuclein (α-syn) and alleviate the neuronal damage. This work demonstrates that Art-Mn-CDs@Lf offers great potential for MR imaging guided therapy for Parkinson's disease.</div></div>","PeriodicalId":262,"journal":{"name":"Carbon","volume":"237 ","pages":"Article 120152"},"PeriodicalIF":10.5,"publicationDate":"2025-02-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143510154","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
CarbonPub Date : 2025-02-25DOI: 10.1016/j.carbon.2025.120155
Junjun Zhou , Yonghui Sun , Zhongmin Gu , Ningxuan Wen , Jinbo Liu , Lujun Pan , Xiaoliang Zhang , Zeng Fan
{"title":"Investigations of carrier and phonon transport characteristics in carbon nanotube-based thermoelectric yarns","authors":"Junjun Zhou , Yonghui Sun , Zhongmin Gu , Ningxuan Wen , Jinbo Liu , Lujun Pan , Xiaoliang Zhang , Zeng Fan","doi":"10.1016/j.carbon.2025.120155","DOIUrl":"10.1016/j.carbon.2025.120155","url":null,"abstract":"<div><div>Carbon nanotube (CNT)-based yarns have attracted much attention in the fields of one-dimensional (1D) thermoelectric (TE) materials due to their excellent electrical conductivity, mechanical strength and environmental stability. Previous research mainly focuses on the optimization of their power factors. Their thermal property after various modulations, however, is still lacking. In this work, the impacts of solvent treatment and polymer infiltration on overall TE properties (including electrical conductivity, Seebeck coefficient and thermal conductivity) of the CNT-based yarns were comprehensively investigated. By resolving the effects of carrier tunneling/hopping, energy-dependent carrier filtering and thermal boundary resistance (TBR), we found that an effective structural densification, whether through a solvent densification or a polymer infiltration approach, could in general improve their carrier transport more than phonon transport, giving rise to an enhanced ratio of electrical conductivity to thermal conductivity. In addition, compared with solvent densification, polymer infiltration further constructs numerous CNT/polymer heterogeneous interfaces. Although these interfaces show to elevate thermal conductivity due to reduced TBR, a highly pronounced energy filtering effect is also observed, endowing the composite yarns with remarkably enhanced Seebeck coefficient. This research may greatly help to improve our understanding of the carrier and phonon transport characteristics in 1D CNT-based TE materials.</div></div>","PeriodicalId":262,"journal":{"name":"Carbon","volume":"237 ","pages":"Article 120155"},"PeriodicalIF":10.5,"publicationDate":"2025-02-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143519258","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Hierarchical carbon foams with tunable MOF nanostructure for improving solar-thermal conversion performance of phase change materials","authors":"Zi-cheng Tang, Yu-long Liu, Zi-jie Huang, Qin Wang, De-xiang Sun, Jing-hui Yang, Xiao-dong Qi, Yong Wang","doi":"10.1016/j.carbon.2025.120161","DOIUrl":"10.1016/j.carbon.2025.120161","url":null,"abstract":"<div><div>Solid-liquid phase change materials (PCMs) suffer from liquid phase leakage, limited heat conductivity, and insufficient light absorption, which provide significant obstacles for solar energy storage. In this study, Zn–Co bimetallic ZIF structures with three morphologies were assembled on melamine foam (MF) by different synthesis conditions, followed by high-temperature carbonization to fabricate a hierarchical framework, in which ZIF-derived carbon layers integrated into carbonized melamine foam (CMF). Upon encapsulating energy storage unit paraffin wax (PW), the resultant CMF@Co–N/C/PW composite PCMs demonstrated superior encapsulation performance, enhanced thermal conductivity, excellent capacity for photothermal conversion and thermal storage. The hierarchical framework was comprised of ZIF-derived carbon nanostructures integrated with three-dimensional carbon skeleton, which provided a dual encapsulation effect and achieved a dimensional retention ratio of 95.71 %. Additionally, CMF@Co–N/C/PW exhibited a high phase change latent heat of 220.90 J/g and proved to be a reliable long-term thermal cycle system. Benefiting from the continuous carbon skeleton, CMF@Co–N/C/PW exhibited a noteworthy enhancement in thermal conductivity, showing a 100 % increase compared to pristine PW. More importantly, the impressive photothermal conversion efficiency of up to 93.65 % was attributed to the synergistic effects of Co nanoparticles, nitrogen-doped defective carbon, and multiple light scattering and absorption of the hierarchical network. The developed composite PCMs hold considerable promise in solar energy conversion applications.</div></div>","PeriodicalId":262,"journal":{"name":"Carbon","volume":"237 ","pages":"Article 120161"},"PeriodicalIF":10.5,"publicationDate":"2025-02-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143519260","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
CarbonPub Date : 2025-02-25DOI: 10.1016/j.carbon.2025.120146
Jin Chen , Pei Liu , Kai Xu , Zhilei Hao , Guohui Tang , Changtian Zhu , Zixuan Ding , Shuai Yin , Zhiqiang Li , Zhen Ding , Yi Wang , Zhanpeng Liu , Siwen Yu , Xing Xin , Fenghua Liu
{"title":"Achieving long-term cycling stability in Na3V2(PO4)3 cathode material through polymorphic carbon network coating","authors":"Jin Chen , Pei Liu , Kai Xu , Zhilei Hao , Guohui Tang , Changtian Zhu , Zixuan Ding , Shuai Yin , Zhiqiang Li , Zhen Ding , Yi Wang , Zhanpeng Liu , Siwen Yu , Xing Xin , Fenghua Liu","doi":"10.1016/j.carbon.2025.120146","DOIUrl":"10.1016/j.carbon.2025.120146","url":null,"abstract":"<div><div>Na<sub>3</sub>V<sub>2</sub>(PO<sub>4</sub>)<sub>3</sub> (NVP) material has evolved as a significant candidate for electrode materials in the development of sodium-ion batteries. However, the low conductivity of NVP material leads to low cycling performance, limiting their application in high-efficiency battery materials. To address this issue, this work proposes a novel strategy for materials design through constructing 3D network carbon-coatings on the surface of NVP materials. The carbon-coatings are achieved via a combination of sol-gel technique and heat treatment using pyrolytic carbon (C), carbon nanotubes (CNTs) and graphene (GN). In comparison to NVP@C, the electrochemical properties of NVP@C/GN, NVP@C/CNTs, and NVP@C/GN/CNTs have shown improvements. Among these, NVP@C/GN/CNTs exhibit the most outstanding electrochemical performance in the half-cell test. Specifically, this material demonstrates exceptional cycling stability, with a capacity of 92 mAh g<sup>−1</sup> that can be maintained even after 800 cycles at a high-rate performance of 10C, with an attenuation of 10.6 %. The enhanced electrochemical performance is attributed to the specific ternary carbon-coating conductive structure, which significantly shortens the diffusion paths of Na<sup>+</sup> ions and electrons within NVP, resulting in improved Na<sup>+</sup> ion and electron transport kinetics. This study provides a new design paradigm for improving the conductivity of cathode material for sodium-ion batteries.</div></div>","PeriodicalId":262,"journal":{"name":"Carbon","volume":"238 ","pages":"Article 120146"},"PeriodicalIF":10.5,"publicationDate":"2025-02-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143534511","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
CarbonPub Date : 2025-02-25DOI: 10.1016/j.carbon.2025.120148
Jianlin Zhang , Lijiao Xia , Liping Yang , Jinlin Li , Yichen Liu , Di Lan , Siyuan Zhang , Fei Wang , Jun Xu , Dong Liu
{"title":"Ti3C2Tx MXene nanobelts with alkali ion intercalation: Dual-purpose for enhanced lithium-ion batteries and microwave absorption","authors":"Jianlin Zhang , Lijiao Xia , Liping Yang , Jinlin Li , Yichen Liu , Di Lan , Siyuan Zhang , Fei Wang , Jun Xu , Dong Liu","doi":"10.1016/j.carbon.2025.120148","DOIUrl":"10.1016/j.carbon.2025.120148","url":null,"abstract":"<div><div>MXene, a two-dimensional (2D) material known for tunable surface chemistry and distinctive chemical composition has garnered much interest in diverse potentials, such as energy storage, electrocatalysis, and microwave absorption. Unfortunately, MXene nanosheets encounter substantial challenges arising from the aggregation and restacking primarily driven by van der Waals forces, significantly impeding ion transport to the active materials and cycling instability of the anode. Incorporating alkali cationic intercalation into the 2D MXene nanosheets to enhance the interlayer spacing effectively boosts lithium-ion storage performance. Herein, we synthesized Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub> MXene nanobelts by employing alkali intercalation, which involved the sustained shaking of pristine Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub> MXene in KOH solution, ultimately integrating in situ formed three-dimensional (3D) interrelated porous networks for boosted ion storage and structure stability. Consequently, the Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub> MXene nanobelts demonstrate impressive lithium storage characteristics, with a cyclability that maintains a capacity of 350.4 mA h g<sup>−1</sup> beyond 500 cycles. Furthermore, benefitting from the structural and compositional advantages of the expanded interlayer spacing, Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub> MXene nanobelts achieve a minimum reflection loss (<em>RL</em>) of −38.14 dB at a thickness of 2.0 mm. This development holds considerable promise for the advancement of lithium-ion batteries and microwave absorbers.</div></div>","PeriodicalId":262,"journal":{"name":"Carbon","volume":"237 ","pages":"Article 120148"},"PeriodicalIF":10.5,"publicationDate":"2025-02-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143510636","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
CarbonPub Date : 2025-02-24DOI: 10.1016/j.carbon.2025.120159
Zhen Xiang , Junwei Wang , Haiyuan Wang , Tao Wu , Bin Yuan , Xiang Li , Wei Lu
{"title":"Bio-inspired MOFs derived spiral laminar nanocomposites: A new frontier in efficient electromagnetic absorption and versatility applications","authors":"Zhen Xiang , Junwei Wang , Haiyuan Wang , Tao Wu , Bin Yuan , Xiang Li , Wei Lu","doi":"10.1016/j.carbon.2025.120159","DOIUrl":"10.1016/j.carbon.2025.120159","url":null,"abstract":"<div><div>Bionic structures, characterized by their intrinsic scalability and design flexibility, have emerged as a transformative strategy for the development of multifunctional high-performance microwave absorption materials. Despite this potential, significant challenges persist in the precise integration of biomimetic structures into microwave absorbers, with the structure-property relationship governing microwave dissipation remaining poorly understood. Herein, we demonstrated a thermal modulation strategy to synthesize the spiral-laminated Co@C nanocomposites through controlled pyrolysis of bioinspired metal-organic frameworks (MOFs) template. Inspired by natural hierarchical structures, the synergistic combination of spiral laminar structure and phase composition enabled optimal the impedance matching while enhancing electromagnetic attenuation. Mechanistic investigations revealed that the unique architecture facilitated the synergistic effects of the polarization relaxation and magnetic resonance within the spiral laminar nanocomposites. The optimized absorber achieved exceptional microwave absorbing performances with a thin thickness (1.8 mm), broadband absorption (5.3 GHz), and high-efficiency reflection loss intensity (−51.2 dB). Furthermore, the multicomponent and spiral laminar architecture endowed nanocomposites with multifunctional capabilities including favorable waterproofing, flame-retardancy and infrared shielding efficiency. This work established a novel paradigm for bioinspired structural engineering of MOF-derived nanocomposites, contributing to their exceptional performance in electromagnetic absorption and versatility applications.</div></div>","PeriodicalId":262,"journal":{"name":"Carbon","volume":"237 ","pages":"Article 120159"},"PeriodicalIF":10.5,"publicationDate":"2025-02-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143510153","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
CarbonPub Date : 2025-02-24DOI: 10.1016/j.carbon.2025.120127
Hyeon Mi Sung , Eun Jung Kwon , Dakyeon Lee , Yunseo Jung , Yun Hak Kim , Chang-Kyu Oh , Sanghwa Jeong
{"title":"Zebrafish embryo toxicity to ssDNA-wrapped carbon nanotube dispersion: From whole-body to single-cell resolution","authors":"Hyeon Mi Sung , Eun Jung Kwon , Dakyeon Lee , Yunseo Jung , Yun Hak Kim , Chang-Kyu Oh , Sanghwa Jeong","doi":"10.1016/j.carbon.2025.120127","DOIUrl":"10.1016/j.carbon.2025.120127","url":null,"abstract":"<div><div>Single-walled carbon nanotubes (SWCNTs) possess exceptional mechanical, electrical, and chemical properties, making them highly valuable for applications across various fields. However, concerns about their potential toxicity, particularly in biological contexts, have limited their broader use. In this study, we evaluated the biocompatibility of (GT)<sub>6</sub> ssDNA-wrapped SWCNTs using zebrafish embryos as a model organism. Zebrafish embryos were exposed to SWCNT concentrations of 2 mg/L and 10 mg/L, and their development was monitored over 96 h post-fertilization. We observed no significant differences in survival, growth, heart rate, and hatching rates between ssDNA-coated SWCNTs exposed embryos and controls. Additionally, single-cell RNA sequencing revealed no significant changes in gene expression across multiple cell types, further supporting the biocompatibility of ssDNA-coated SWCNTs. This research contributes to the growing body of knowledge regarding SWCNT safety and supports their potential for wider applications in drug delivery, biosensing, and other advanced material fields.</div></div>","PeriodicalId":262,"journal":{"name":"Carbon","volume":"237 ","pages":"Article 120127"},"PeriodicalIF":10.5,"publicationDate":"2025-02-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143534382","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
CarbonPub Date : 2025-02-24DOI: 10.1016/j.carbon.2025.120160
Nicholas J. Corrente , Shivam Parashar , Raleigh Gough , Elizabeth L. Hinks , Peter I. Ravikovitch , Alexander V. Neimark
{"title":"Modeling Structural Flexibility in 3D Carbon Models: A Hybrid MC/MD Approach to Adsorption-Induced Deformation","authors":"Nicholas J. Corrente , Shivam Parashar , Raleigh Gough , Elizabeth L. Hinks , Peter I. Ravikovitch , Alexander V. Neimark","doi":"10.1016/j.carbon.2025.120160","DOIUrl":"10.1016/j.carbon.2025.120160","url":null,"abstract":"<div><div>Predicting adsorption-induced deformation in nanoporous carbons is crucial for applications ranging from gas separations and energy storage to carbon capture and enhanced natural gas recovery, where structural changes can significantly impact material performance and process efficiency. The interplay between adsorption and material deformation presents both challenges and opportunities, particularly for CO<sub>2</sub>-CH<sub>4</sub> displacement processes in geological structures where matrix swelling can alter reservoir permeability. We investigate adsorption-induced deformation of nanoporous carbons using an original hybrid Monte Carlo/Molecular Dynamics (MC/MD) simulation approach that couples adsorption sampling with structural relaxation. By studying CH<sub>4</sub> and CO<sub>2</sub> adsorption on 3D carbon structures of varying densities (0.5-1.0 g/cm<sup>3</sup>), we demonstrate characteristic non-monotonic deformation behavior, with initial contraction at low pressures followed by expansion at higher pressures. A key contribution is the direct calculation of isothermal compressibility of adsorbate saturated porous structures from the volume fluctuations during NPT-MD simulations, which reveals dramatic mechanical property changes during adsorption. In the process of adsorption, carbon structures exhibit initial softening followed by substantial hardening, with a dramatic increase of the volumetric modulus in denser carbons. Using elastic theory relationships, we estimate the adsorption stresses reaching 175 MPa, that provides crucial insights into potential material degradation mechanisms. For binary CH<sub>4</sub>/CO<sub>2</sub> mixtures, increasing CO<sub>2</sub> content amplifies both contraction and expansion effects due to stronger fluid-wall interactions. The iterative MC/MD methodology enables direct observation of the structural evolution and quantitative estimates of the mechanical properties, which are difficult to measure experimentally, advancing our understanding of coupled adsorption-deformation processes in nanoporous materials.</div></div>","PeriodicalId":262,"journal":{"name":"Carbon","volume":"238 ","pages":"Article 120160"},"PeriodicalIF":10.5,"publicationDate":"2025-02-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143562384","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}