The Journal of Physical Chemistry B最新文献_第2页

Photoactivated Nano-Compatibilized Two-Phase Polymer Blends: An Approach for Determining Mechanical Behavior. 光活化纳米增容两相聚合物共混物：一种测定力学行为的方法。

IF 2.8 2区化学

The Journal of Physical Chemistry B Pub Date : 2025-06-28 DOI: 10.1021/acs.jpcb.5c02717

Surbhi Khewle, Pratyush Dayal

{"title":"Photoactivated Nano-Compatibilized Two-Phase Polymer Blends: An Approach for Determining Mechanical Behavior.","authors":"Surbhi Khewle, Pratyush Dayal","doi":"10.1021/acs.jpcb.5c02717","DOIUrl":"https://doi.org/10.1021/acs.jpcb.5c02717","url":null,"abstract":"Light-activated polymers (LAPs) are shape-shifting materials capable of transforming their shapes in response to photoinduced chemical reactions, such as cis-trans isomerization and dimerization. Owing to the underlying photochemical reaction, these materials often exhibit behavior analogous to multicomponent/phase polymer blends. In this work, we present a free-energy-based theoretical framework to predict the mechanical behavior of nanoparticle-compatibilized elastic LAP blends that exhibit phase separation. In particular, we incorporate the impact of domain sizes and interfacial areas and establish a criterion for the materials' susceptibility to mechanical failure under various loading conditions, namely uniaxial and biaxial stretching. Our framework can also be adapted to high-entropy polymers and thermoresponsive or light-activated systems, with potential applications in soft robotics, biomedical devices, micromechanics, 4D printing, and material origami. Additionally, by integrating our model with physics-informed neural networks, we facilitate efficient analysis of complex domain geometries and enable comprehensive parametric studies.","PeriodicalId":60,"journal":{"name":"The Journal of Physical Chemistry B","volume":" ","pages":""},"PeriodicalIF":2.8,"publicationDate":"2025-06-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144525434","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Energies Exploration for Glycine Molecule Supported on Zinc Oxide Clusters: Computational and Experimental Study. 氧化锌团簇支撑甘氨酸分子的能量探索：计算与实验研究。

IF 2.8 2区化学

The Journal of Physical Chemistry B Pub Date : 2025-06-27 DOI: 10.1021/acs.jpcb.5c01286

Laura Catalina Duque Ossa, José Gerardo Altamirano Ramírez, Brenda García Farrera, José Angel Reyes-Retana

{"title":"Energies Exploration for Glycine Molecule Supported on Zinc Oxide Clusters: Computational and Experimental Study.","authors":"Laura Catalina Duque Ossa, José Gerardo Altamirano Ramírez, Brenda García Farrera, José Angel Reyes-Retana","doi":"10.1021/acs.jpcb.5c01286","DOIUrl":"https://doi.org/10.1021/acs.jpcb.5c01286","url":null,"abstract":"Density functional theory calculations of 0D (zero-dimensional) metal oxide nanomaterials and protein amino acids have been used to evaluate the disease progression for biosensing applications. In this study, the interaction of glycine with ZnO clusters was evaluated, incorporating a van der Waals correction. Glycine was rotated to interact with the nanoparticles at different active sites. Binding and cohesion energies, the density of states, and charge transfer were calculated for each system. The results indicate that glycine interacting with the ZnO(3) cluster in the XZ-plane exhibits greater stability due to higher binding and cohesion energies. A higher charge transfer was also observed for this interaction. Furthermore, the density of state analysis shows a significant decrease in all band gaps, indicating a reduction in the cluster's semiconductive behavior. To experimentally validate this interaction, atomic force microscopy (AFM) was performed as a proof of concept. A silicon contact tip in pinpoint mode was used with ZnO nanoparticles and a functionalized silicon wafer containing glycine. The AFM results confirm the binding affinity between glycine and ZnO nanoparticles.","PeriodicalId":60,"journal":{"name":"The Journal of Physical Chemistry B","volume":" ","pages":""},"PeriodicalIF":2.8,"publicationDate":"2025-06-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144504227","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Approximation of Anisotropic Pair Potentials Using Multivariate Interpolation. 利用多元插值逼近各向异性偶势。

IF 2.8 2区化学

The Journal of Physical Chemistry B Pub Date : 2025-06-27 DOI: 10.1021/acs.jpcb.5c01451

Mohammadreza Fakhraei, Chris A Kieslich, Michael P Howard

{"title":"Approximation of Anisotropic Pair Potentials Using Multivariate Interpolation.","authors":"Mohammadreza Fakhraei, Chris A Kieslich, Michael P Howard","doi":"10.1021/acs.jpcb.5c01451","DOIUrl":"https://doi.org/10.1021/acs.jpcb.5c01451","url":null,"abstract":"The interaction between two particles with shape or interaction anisotropy can be modeled by using a pairwise potential energy function that depends on their relative position and orientation; however, this function is often challenging to mathematically formulate. Data-driven approaches for approximating anisotropic pair potentials have gained significant interest due to their flexibility and generality but often require large sets of training data, potentially limiting their feasibility when training data are computationally demanding to collect. Here, we investigate the use of multivariate polynomial interpolation to approximate anisotropic pair potentials from a limited set of prescribed particle configurations. We consider both standard Chebyshev polynomial interpolation and mixed-basis polynomial interpolation that uses trigonometric polynomials for coordinates along which the pair potential is known to be periodic. We exploit mathematical reasoning and physical knowledge to refine the interpolation domain and to design our interpolants. We test our approach on two-dimensional and three-dimensional model anisotropic nanoparticles, finding that satisfactory approximations can be constructed in all cases.","PeriodicalId":60,"journal":{"name":"The Journal of Physical Chemistry B","volume":" ","pages":""},"PeriodicalIF":2.8,"publicationDate":"2025-06-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144504225","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Cation-π Interactions in Biomolecular Contexts by Neutron Scattering and Molecular Dynamics: A Case Study of the Tetramethylammonium Cation. 中子散射和分子动力学下生物分子环境中阳离子-π相互作用：四甲基铵阳离子的案例研究。

IF 2.8 2区化学

The Journal of Physical Chemistry B Pub Date : 2025-06-27 DOI: 10.1021/acs.jpcb.5c02001

Matej Cervenka, Brennon L Shanks, Philip E Mason, Pavel Jungwirth

{"title":"Cation-π Interactions in Biomolecular Contexts by Neutron Scattering and Molecular Dynamics: A Case Study of the Tetramethylammonium Cation.","authors":"Matej Cervenka, Brennon L Shanks, Philip E Mason, Pavel Jungwirth","doi":"10.1021/acs.jpcb.5c02001","DOIUrl":"https://doi.org/10.1021/acs.jpcb.5c02001","url":null,"abstract":"Cation-π interactions involving the tetramethylammonium motif are prevalent in biological systems, playing crucial roles in membrane protein function, DNA expression regulation, and protein folding. However, accurately modeling cation-π interactions where electronic polarization plays a critical role is computationally challenging, especially in large biomolecular systems. This study implements a physically justified electronic continuum correction (ECC) to the CHARMM36 force field, scaling ionic charges by a factor of 0.75 to effectively account for electronic polarization without additional computational overhead. This approach, while not specifically designed for cation-π interactions, is shown here to significantly improve predictions of the structure of an aqueous tetramethylammonium-pyridine complex as compared to neutron diffraction data. This result, together with computational predictions for the structure of the aqueous tetramethylammonium-phenol complex, underscores the potential of ECC as a versatile method to improve the description of cation-π interactions in biomolecular simulations.","PeriodicalId":60,"journal":{"name":"The Journal of Physical Chemistry B","volume":" ","pages":""},"PeriodicalIF":2.8,"publicationDate":"2025-06-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144504226","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Relative Thermodynamic Stability of α and β PVDF Crystal Phases: A Molecular Simulation Methodology. α和β PVDF晶体相的相对热力学稳定性：分子模拟方法。

IF 2.8 2区化学

The Journal of Physical Chemistry B Pub Date : 2025-06-27 DOI: 10.1021/acs.jpcb.5c01058

Shubham Mireja, Devang V Khakhar

引用次数: 0

The String Method with Swarms of Trajectories: A Tutorial for Free-Energy Calculations Along a Zero-Drift Pathway. 具有轨迹群的弦法：沿零漂移路径的自由能计算教程。

IF 2.8 2区化学

The Journal of Physical Chemistry B Pub Date : 2025-06-27 DOI: 10.1021/acs.jpcb.5c02470

Chenyu Tang, Haochuan Chen, Emad Tajkhorshid, Benoît Roux, Christophe Chipot

引用次数: 0

IF 2.8 2区化学