Journal of Molecular Modeling最新文献

{"title":"Simulation study on the influence of typical wave profiles on HMX with nanovoids hotspot temperature and decomposition reaction","authors":"Lizhen Chang,&nbsp;Wenkai Yao,&nbsp;Yin Yu,&nbsp;Nina Ge","doi":"10.1007/s00894-025-06337-4","DOIUrl":"10.1007/s00894-025-06337-4","url":null,"abstract":"<div><h3>Context</h3><p>The formation of hot spots and chemical decomposition of explosives under shock loading are crucial for understanding the initiation of heterogeneous explosives. In this study, molecular dynamics simulations were employed to investigate the collapse of nanovoids, hotspot formation, and decomposition reactions of HMX under four typical stress wave loadings: long-pulse, short-pulse, triangular wave, and ramp wave. Different loading modes lead to varying critical transition velocities at which void collapse shifts from uniform to jetting collapse. For long-pulse loading, short-pulse and ramp wave loadings, and triangular wave loading were about 1.75 km/s, 2.25 km/s, 2 km/s and 2.5 km/s, respectively. Furthermore, it was found that under the uniform collapse mode, the hot spot temperature remains below 2000 K, and the initial decomposition pathway of HMX primarily involved the breaking of the N–NO₂ bond. In the jetting collapse mode, hydrogen transfer and the formation of HONO were observed. These findings contribute to a better understanding of the relationship between shock loading modes and void collapse patterns in explosives, revealing the initial reaction pathways of HMX under different collapse modes, and providing theoretical guidance for experimental investigations, to provide a theoretical basis for developing a new ignition model.</p><h3>Methods</h3><p>Based on the ReaxFF-MD method, Lammps software was used to simulate the shock process of the HMX system with circular holes, and the reaction force field files containing C, H, O, and N elements were used. The post-processing of the results was implemented using OVITO and self-programmed Python scripts.</p></div>","PeriodicalId":651,"journal":{"name":"Journal of Molecular Modeling","volume":"31 4","pages":""},"PeriodicalIF":2.1,"publicationDate":"2025-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143638641","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 study of the interaction of the potentially toxic contaminants Hg2+, CH3Hg+, CH3CH2Hg+, and C6H5Hg+ with a B3O3 monolayer matrix","authors":"Murielly Fernanda Ribeiro Bihain,&nbsp;Ellane Jacqueline Coelho Moreira Gomes,&nbsp;Anna Karla dos Santos Pereira,&nbsp;Douglas Henrique Pereira","doi":"10.1007/s00894-025-06339-2","DOIUrl":"10.1007/s00894-025-06339-2","url":null,"abstract":"<div><h3>Context</h3><p>The mercury ion Hg²⁺, and its derivatives, organomercurials are high toxicity to humans due their ability to bioaccumulate. In view of these problems, studies of the interaction of these potentially toxic compounds with matrices allow verify if they can be detected, or help determine their adsorptive capacity. In this context, the work aims to theoretically evaluate the interaction between the B₃O₃ matrix and the potentially toxic compounds Hg²⁺, CH₃Hg⁺, CH₃CH₂Hg⁺, and C₆H₅Hg⁺. The binding energy values showed that the interaction occurs effectively; being spontaneous and exothermic for all the interactions evaluated. The structural properties demonstrate that mercury interacts with the oxygen atoms of the B₃O₃ matrix, with bond lengths ranging from 2.365 to 3.777 Å and that all organomercurials form hydrogen bonds. The topological parameters of quantum theory of atoms in molecules (QTAIM) categorized the nature of the interactions in electrostatic for Hg^<b>…</b>O. The non-covalent interaction analyses presented a bluish color, between Hg and matrix oxygen indicating a strong attraction interaction and Van der Waals interactions ( green color) for the interaction of the organic group and B₃O₃. Thus, it can be confirmed that the study showed that the B₃O₃ matrix is efficient for the interactions, enabling future experimental studies of the application of this matrix in adsorptive processes or for molecular filters.</p><h3>Methods</h3><p>All calculations of density functional theory were performed using the program Gaussian 16 and the structures of B₃O₃ matrix, Hg²⁺, CH₃Hg⁺, CH₃CH₂Hg⁺, and C₆H₅Hg⁺ were generated using the GaussView program. The optimization and vibrational frequency calculations were performed using the functional ωB97XD and 6-31G(d,p) basis set for the H, B, C, and O atoms, while for the Hg atom the basis set used was CEP-31G with compact effective pseudopotential. All analyses were conducted at this level of theory. The quantum theory of atoms in molecules analysis were performed using AIMALL software. Non-covalent interaction calculations were carried out using Multiwfn software, and the structures were visualized using the visual molecular dynamics program.</p></div>","PeriodicalId":651,"journal":{"name":"Journal of Molecular Modeling","volume":"31 4","pages":""},"PeriodicalIF":2.1,"publicationDate":"2025-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143638642","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 dynamics method to predict the effects of temperature and strain rate on mechanical properties of Aluminum/Copper superalloy","authors":"Mostafa Yazdani,&nbsp;Aazam Ghassemi,&nbsp;Mohamad Shahgholi,&nbsp;Javad Jafari Fesharaki,&nbsp;Seyed Ali Galehdari","doi":"10.1007/s00894-025-06341-8","DOIUrl":"10.1007/s00894-025-06341-8","url":null,"abstract":"<div><p>Metal alloys are engineered materials designed to enhance mechanical performance. Achieving optimal mechanical properties through alloy composition has been the focus of extensive research. This study employs the meshless molecular dynamics method to investigate the influence of temperature, strain rate, and copper content on the mechanical properties of Aluminum/Copper (Al-Cu) superalloy. The research focuses on the variation of copper content from 1 to 20%, temperature from 300 to 600 K, and strain rates between 0.001 ps⁻¹ and 0.01 ps⁻¹, assessing their impact on the ultimate tensile strength (UTS) and elastic modulus of the alloy. The results show a significant enhancement in both UTS and elastic modulus with increasing copper content, with the UTS increasing by 359% and the elastic modulus by 281% when copper content rises from 1 to 20%. In contrast, increasing the temperature from 300 to 600 K results in a 31% reduction in UTS and an 18.9% decrease in elastic modulus, highlighting the sensitivity of these properties to thermal effects. Additionally, higher strain rates were found to improve both UTS and elastic modulus, with an 11.95% increase in UTS and an 8.34% increase in elastic modulus at the highest strain rate (0.01 ps⁻¹). These findings demonstrate the critical role of alloy composition, temperature, and strain rate in tailoring the mechanical properties of Al-Cu alloys, providing insights for optimizing the material for high-performance applications.</p></div>","PeriodicalId":651,"journal":{"name":"Journal of Molecular Modeling","volume":"31 4","pages":""},"PeriodicalIF":2.1,"publicationDate":"2025-03-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143632403","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":"Structural insights into molecular and cellular level FXR binding potentials of GW4064 and LY2562175 hybrids by multi in silico modelling analyses","authors":"Tanmoy Banerjee,&nbsp;Soumya Mitra,&nbsp;Shuvam Sar,&nbsp;Amit Kumar Halder,&nbsp;Parthasarathi Panda,&nbsp;Nilanjan Ghosh","doi":"10.1007/s00894-025-06336-5","DOIUrl":"10.1007/s00894-025-06336-5","url":null,"abstract":"<div><h3>Context</h3><p>Non-alcoholic fatty liver disease (NAFLD) has become a significant health concern. Existing farnesoid X receptor (FXR) agonists like GW4064 and LYS2562175 show poor pharmacokinetics, prompting researchers to develop alternative molecules. This study aims to pinpoint the structural features responsible for exhibiting FXR agonism of a series of hybrid structures of GW4064 and LYS2562175 with improved pharmacokinetic properties which supersede the existing parent ligands. Electronegative components were found to critically influence biological activity on the molecular level, supported by 2D- and 3D-Quantitative Structure Activity Relationship (2D- and 3D-QSAR) analyses. Quantitative Activity-Activity Relationship (QAAR) highlighted key descriptors impacting cellular level FXR binding potential. Molecular dynamics (MD) simulations identified pivotal interactions, such as π-π and H-bond interactions with key residues. Furthermore, binding free energy calculated with Molecular Mechanics with Generalised Born and Surface Area solvation (MM-GBSA) analyses with selected compounds reflected the variations in their binding potential towards FXR protein.</p><h3>Methods</h3><p>The study began by curating ligand SMILES and preparing a dataset with molecular and cellular activity as dependent variables. AlvaDesc descriptors and interpretable descriptors were calculated using the OCHEM webserver. QSAR analyses were performed using Sequential Forward Selection (SFS) and Genetic Algorithm (GA) methods, while QAAR analysis used 50% effective concentration at the molecular level as an independent variable with the same algorithms. 3D QSAR analysis was performed with the Open3DQSAR tool. Docking studies in AutoDock 4.2 with FXR protein identified optimal ligand poses, and 500 ns MD simulations were performed with Amber 20. The use of open-access tools ensures reproducibility and accessibility for future research.</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":"31 4","pages":""},"PeriodicalIF":2.1,"publicationDate":"2025-03-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143632391","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":"Computational study of nitrogen-rich hexaazaadamantane cage compounds as potential energetic materials","authors":"Anjali Sharma,&nbsp;Mridula Guin","doi":"10.1007/s00894-025-06344-5","DOIUrl":"10.1007/s00894-025-06344-5","url":null,"abstract":"<div><h3>Context</h3><p>Nitrogen-rich carbocyclic cage compounds serve as versatile platforms for the design and development of explosives with tailored properties. Their compact and rigid structure due to efficient packing leads to high crystal density. Moreover, their structural characteristics and amenability to functionalization make them indispensable in the quest for more powerful and efficient energetic materials. Adamantane derivatives are promising candidates for high-energy materials due to their unique molecular structure and the ability to introduce explosophoric groups onto their scaffold. In this computational study, we investigated the effects of substitution of six different explosophoric groups on the hexaazaadamantane skeleton. We explore the incorporation of − N(O)− NNO₂, − N(O)− NCN, − N₃, − ONO₂ − NO₂, and − NH₂ functionalities, renowned for their high-energy content and ability to enhance explosive properties. We predict the electronic structure, heat of formation, thermodynamic stability, impact sensitivity, and detonation performance of these azaadamantane derivatives. The results indicate that the nitrogen-rich adamantane-based cage structure, featuring − ONO₂ functional groups along with − NH₂ groups, exhibits excellent explosive properties and good impact sensitivity. Our computational approach enables the screening and design of novel energetic materials with superior explosive properties, offering insights into structural modifications that optimize energy release, sensitivity, and detonation characteristics.</p><h3>Methods</h3><p>Density functional theory (DFT) using the Gaussian 16 software was used for all quantum chemical calculations. The optimization of the geometry of the designed compounds is performed at two different levels, e.g., B3LYP/6–311 + + G(d,p) and B3PW91/6-31G(d,p). Molecular surface and other properties are visualized using the Gaussview 6.0 software. The heat of formation (HOF) of the molecules is estimated using isodesmic reactions. The Multiwfn program was used for the calculation of molecular surface properties.</p></div>","PeriodicalId":651,"journal":{"name":"Journal of Molecular Modeling","volume":"31 4","pages":""},"PeriodicalIF":2.1,"publicationDate":"2025-03-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143632406","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":"Investigating the mechanisms of ethanol-induced disruption of COVID-19 lipid bilayers through molecular dynamics simulations","authors":"Azadeh Kordzadeh,&nbsp;Ahmad Ramazani SA","doi":"10.1007/s00894-025-06332-9","DOIUrl":"10.1007/s00894-025-06332-9","url":null,"abstract":"<div><h3>Context</h3><p>The COVID-19 pandemic, caused by the SARS-CoV-2 coronavirus, began in December 2019 in Wuhan, China. To mitigate the spread of COVID-19, public health officials strongly recommended preventive measures such as disinfectants, alcohol-based hand sanitizers, and face masks. The effect of ethanol on virus structure and inactivation remains unclear, and its molecular mechanism needs to be elucidated. This study elucidates how ethanol solutions interact with the lipid bilayer of the COVID-19 virus utilizing molecular dynamics (MD) simulations. Its findings indicated that ethanol can deactivate the virus through two primary mechanisms. First, when ethanol penetrates the viral membrane, it disrupts the structural integrity of the lipid bilayer, leading to membrane disruption. This alteration in morphology is critical as it compromises the virus’s ability to maintain its structure and function.</p><h3>Methods</h3><p>For the simulation, a lipid bilayer containing the spike protein of SARS-CoV-2 was constructed. The interaction between the viral membrane and ethanol solution was then simulated using GROMACS 5.1.4 for molecular dynamics (MD) analysis. Also, visual molecular dynamics (VMD1.9.3) was used for visualization. The study calculated the Lennard–Jones (LJ) and electrostatic interactions between ethanol and the lipid bilayer, and it analyzed the conformational changes in the spike protein following ethanol adsorption. Additionally, the effects of ethanol penetration on the morphology of the lipid bilayer were evaluated.</p></div>","PeriodicalId":651,"journal":{"name":"Journal of Molecular Modeling","volume":"31 4","pages":""},"PeriodicalIF":2.1,"publicationDate":"2025-03-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143632404","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":"DFT study of electronic and optical properties of pentacene derivatives","authors":"Hayder M. Hadi","doi":"10.1007/s00894-025-06347-2","DOIUrl":"10.1007/s00894-025-06347-2","url":null,"abstract":"<div><h3>Context</h3><p>This study analyzed the electronic and optical properties of pentacene derivatives chemically modified by adding nitro and amine groups at different positions on the molecular structure. The study aimed to understand the impact of these modifications on electronic and optical applications, focusing on improving performance in organic electronic devices and solar cells. The results showed that adding nitro groups as electron acceptors and amine groups as electron donors reduces the energy gap and increases the chemical activity of the molecules. It was also observed that changing the positions of these groups significantly affects the polar moment, reflecting changes in the charge distribution within the molecules. In terms of optical properties, the modified molecules showed high light absorption in the visible region of the electromagnetic spectrum, making them promising candidates for organic solar cell applications, where high light absorption efficiency is a prerequisite for these applications.</p><h3>Methods</h3><p>All calculations were performed using the Gaussian 09 software package. The study included molecular geometry optimization using density functional theory (DFT) with the B3LYP hybrid functional and 6-31G(d,p) basis set. Electronic properties, such as the highest occupied molecular orbital HOMO and lowest unoccupied molecular orbital LUMO energy levels, and the energy gap between them were calculated to evaluate the stability and chemical activity. Time-dependent density functional theory (TD-DFT) was used to analyze the optical properties and light absorption. In addition, fixed points were confirmed by vibrational frequency analysis to ensure that the optimized molecular structures represent stable states. The study also included a polar moment calculation to evaluate the effect of chemical modifications on the polarity of the molecules.</p></div>","PeriodicalId":651,"journal":{"name":"Journal of Molecular Modeling","volume":"31 4","pages":""},"PeriodicalIF":2.1,"publicationDate":"2025-03-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143632405","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":"Advances in the modelling and simulation of high-energy density materials","authors":"Hong-Wei Xi,&nbsp;S Prabu Dev,&nbsp;Kok Hwa Lim","doi":"10.1007/s00894-025-06288-w","DOIUrl":"10.1007/s00894-025-06288-w","url":null,"abstract":"<div><h3>Context</h3><p>With the development of simulation technique and the rapid advances in computing power, modelling and simulation (M&amp;S) began to demonstrate vast potential in predicting the properties of energetic material and helping to design potential energetic material. The prediction of energetic material density has evolved from evaluating molecular volume using Monte Carlo integration to the calculations of material density at the crystal scale: a technique, incorporating crystal packing and crystalline structure prediction through the first principles simulation, has demonstrated the ability to distinguish different polymorphs of energetic molecules and accurately predict their crystal structure and density. The atomization scheme together with high-level calculational models can predict most energetic materials with minimal reliance on reference systems and limits. In addition to its ability to predict detonation pressures and velocities of well-established classes of energetic materials based on the thermochemical code or empirical equations. M&amp;S has proven effective in screening the potential of newly designed energetic materials. The application of M&amp;S significantly enhances safety by reducing the number of hazardous experiments needed for material development. The ability to screen materials based on M&amp;S predicted HOFs and detonation properties reduces experimental frequency, thereby decreasing both the risk of hazardous tests and overall development costs.</p><h3>Method</h3><p>Gaussian, VASP, and EXPLO5™ were utilized. The optimization and QM density predictions for energetic molecules were performed at the level of DFT B3LYP using Gaussian 16. While the determination of crystal structure and crystal density was performed using VASP 6. Subsequently, the heat of formation calculation was performed using Gaussian 16 at the G2 and CBS-Q level. EXPLO5™ code enabled the calculation of detonation velocity and detonation pressure.</p></div>","PeriodicalId":651,"journal":{"name":"Journal of Molecular Modeling","volume":"31 4","pages":""},"PeriodicalIF":2.1,"publicationDate":"2025-03-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143632466","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 investigation of dual hydrogen-bonding interactions and ESIDPT mechanism associated with halogen substituted 2,5-bis(4,5-diphenyl-1H-imidazol-2-yl)benzene-1,4-diol derivatives","authors":"Jiaoni Pan,&nbsp;Jinfeng Zhao,&nbsp;Jiahe Chen","doi":"10.1007/s00894-025-06343-6","DOIUrl":"10.1007/s00894-025-06343-6","url":null,"abstract":"<div><h3>Context</h3><p>In this work, using the TDDFT method, we mainly focus on exploring the photo-induced excited state dual hydrogen-bonding interactions for halogen element substituted 2,5-bis(4,5-diphenyl-1H-imidazol-2-yl)benzene-1,4-diol (BDIBD) derivatives (i.e., BDIBD-FF, BDIBD-FCl and BDIBD-FBr). Analyses of chemical bond properties, bond lengths and bond angles, infrared (IR) spectral shifts, as well as the simulated core-valence bifurcation (CVB) parameters, we find upon excitation dual hydrogen bonds of BDIBD-FF, BDIBD-FCl, and BDIBD-FBr are strengthened in the S₁ state. Variations about photo-induced charge further reveal the excited state intramolecular double proton transfer (ESIDPT) tendency. By constructing potential energy surfaces (PESs), we not only clarify the stepwise ESIDPT mechanism for BDIBD derivatives, but also present the halogen element regulated ESIDPT behaviors.</p><h3>Methods</h3><p>Based on Gaussian 16 program, all BDIBD derivatives were optimized using DFT and TDDFT methods with D3-B3LYP and TZVP theoretical levels. By comparing geometries variations and exploring core-valence bifurcation indexes for predicting hydrogen-bonding strength using Multiwfn 3.8, dual hydrogen-bonding interactions were analyzed. Potential energy surfaces with transition state forms were explored to reveal the ESIDPT mechanism.</p></div>","PeriodicalId":651,"journal":{"name":"Journal of Molecular Modeling","volume":"31 4","pages":""},"PeriodicalIF":2.1,"publicationDate":"2025-03-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143632465","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":"Atomistic insights into the humidity response of nanocellulose: a molecular dynamics study","authors":"Bingjie Gao,&nbsp;Haojun Wang,&nbsp;Jing Wan,&nbsp;Hang Yin","doi":"10.1007/s00894-025-06340-9","DOIUrl":"10.1007/s00894-025-06340-9","url":null,"abstract":"<div><h3>Context</h3><p>TEMPO-oxidized cellulose nanofibers (TOCNFs) show significant potential for developing high-performance resistive humidity sensors due to their hydrophilicity and structural adaptability. However, the underlying atomic-scale mechanisms governing their humidity response remain poorly understood. Using molecular dynamics simulations, this study investigates how crystal facets, nanopore widths, and humidity levels influence the surface wettability, water permeability, and swelling of TOCNFs. Our findings reveal that the (1 <span>(stackrel{text{-}}{1})</span> 0) crystal facet exhibits the highest hydrophilicity, while the (100) facet is the least hydrophilic. Narrower nanopores and more hydrophilic facets enhance capillary adsorption, significantly influencing water penetration depth. Additionally, nanopore swelling is highly dependent on the crystal facet, with the (1 <span>(stackrel{text{-}}{1})</span> 0) facet showing the most pronounced expansion. These insights provide a foundation for designing high-performance TOCNF-based humidity sensors.</p><h3>Methods</h3><p>The humidity response of TOCNFs is simulated using the large-scale atomic molecular massively parallel simulator (LAMMPS) package with the OPLS-AA force field to describe interatomic interactions. The open-source visualization tool OVITO is employed to visualize the atomic configurations.</p></div>","PeriodicalId":651,"journal":{"name":"Journal of Molecular Modeling","volume":"31 4","pages":""},"PeriodicalIF":2.1,"publicationDate":"2025-03-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143594667","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}