The Journal of Physical Chemistry B最新文献_第10页

Structural Properties of Hydrogen Fluoride in Aqueous Solution Using Reactive Force Field 用反应力场研究水溶液中氟化氢的结构性质。

IF 2.9 2区化学

The Journal of Physical Chemistry B Pub Date : 2025-09-18 DOI: 10.1021/acs.jpcb.5c04026

Shota Uchida*, , , Kunio Fujiwara, , and , Masahiko Shibahara,

{"title":"Structural Properties of Hydrogen Fluoride in Aqueous Solution Using Reactive Force Field","authors":"Shota Uchida*, , , Kunio Fujiwara, , and , Masahiko Shibahara, ","doi":"10.1021/acs.jpcb.5c04026","DOIUrl":"10.1021/acs.jpcb.5c04026","url":null,"abstract":"The dynamics of hydrogen fluoride in aqueous solutions at the atomic scale cannot easily be analyzed experimentally and computationally because of the high reactivity of hydrogen fluoride (HF). To elucidate the behavior and growth process of HF aqueous solutions, this study investigated geometric and energetic properties using molecular dynamics simulations with a reactive force field. First, we examined that the previously proposed reactive force field operates properly in bulk HF aqueous solution systems in terms of bond lengths, vibrational frequencies, and dissociation states. Furthermore, the dimer and trimer structures of the HF molecules corresponded to a stable structure with HF parallel shape, reported using ab initio calculations in an isolated environment. Although large clusters grew in combinations based on the parallel geometry of (HF)2, their interaction with water molecules tended to limit their growth in certain directions relative to the HF molecule. The clusters had mainly two layers of F atoms that spread and grew in the planar direction. These findings would provide valuable insights into the design of nanoscale devices, paving the way for new semiconductor manufacturing processes.","PeriodicalId":60,"journal":{"name":"The Journal of Physical Chemistry B","volume":"129 39","pages":"10063–10071"},"PeriodicalIF":2.9,"publicationDate":"2025-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.jpcb.5c04026","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145084543","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Morphological Signatures of Salt Crystals under Controlled Humidity Using Advanced Image Analysis 基于高级图像分析的湿度控制下盐晶体的形态特征。

IF 2.9 2区化学

The Journal of Physical Chemistry B Pub Date : 2025-09-18 DOI: 10.1021/acs.jpcb.5c04762

Sanam Pudasaini, , , Amrutha S.V., , , Oliver Steinbock*, , and , Beni B. Dangi*,

{"title":"Morphological Signatures of Salt Crystals under Controlled Humidity Using Advanced Image Analysis","authors":"Sanam Pudasaini, , , Amrutha S.V., , , Oliver Steinbock*, , and , Beni B. Dangi*, ","doi":"10.1021/acs.jpcb.5c04762","DOIUrl":"10.1021/acs.jpcb.5c04762","url":null,"abstract":"We designed, fabricated, and utilized a humidity control chamber to investigate how controlled relative humidity (RH) affects crystallization patterns of two different salts; sodium chloride (NaCl) and ammonium chloride (NH4Cl) on glass slides. We also performed high-resolution imaging and MATLAB-based analysis to extract morphological and textural features of dried salt deposits, which were then assessed using Principal Component Analysis (PCA) technique. Results showed that humidity significantly impacted drying times and crystal morphologies. NH4Cl formed dendritic structures that grew more complex with higher humidity, while NaCl produced cubic/hopper crystals, whose size and aggregation varied with humidity. PCA analysis showed humidity-specific patterns, with NH4Cl displaying greater sensitivity. Our results demonstrate that the controlled humidity systematically alters salt crystallization dynamics, and advanced image analysis can precisely quantify these morphological signatures. Deep learning neural network models predict the correct salts from their image morphologies with over 97% accuracy.","PeriodicalId":60,"journal":{"name":"The Journal of Physical Chemistry B","volume":"129 39","pages":"10184–10192"},"PeriodicalIF":2.9,"publicationDate":"2025-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145079227","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

Exact Kinetics of Drug Permeation Using Transition Interface Sampling 利用过渡界面采样的药物渗透精确动力学。

IF 2.9 2区化学

The Journal of Physical Chemistry B Pub Date : 2025-09-18 DOI: 10.1021/acs.jpcb.5c05025

Sina Safaei*, , , Lukas Baldauf, , , Titus S. van Erp, , and , An Ghysels*,

{"title":"Exact Kinetics of Drug Permeation Using Transition Interface Sampling","authors":"Sina Safaei*, , , Lukas Baldauf, , , Titus S. van Erp, , and , An Ghysels*, ","doi":"10.1021/acs.jpcb.5c05025","DOIUrl":"10.1021/acs.jpcb.5c05025","url":null,"abstract":"We implement ∞RETIS, the most advanced variant of the replica exchange transition interface sampling (RETIS) algorithm, which employs asynchronous swapping moves in the infinite swapping limit. This design enables highly efficient parallelization across CPUs and GPUs, resulting in a substantial acceleration in convergence. Using molecular dynamics (MD) simulations, we apply this method to investigate the membrane permeation of 5-aminolevulinic acid (5-ALA), a hydrophilic drug widely used in photodynamic therapy (PDT) and fluorescence-guided surgery. Key kinetic properties, including the permeability and mean first passage time, are computed from the resulting unbiased trajectories. Furthermore, the mechanistic details of 5-ALA permeation are explored, showing the impact of the 5-ALA orientation and its hydration by water molecules inside the membrane on whether a trajectory contributes to successful membrane crossing. By resolving the full kinetic mechanism of 5-ALA permeation through a phospholipid bilayer, this study showcases the power of ∞RETIS in addressing rare event dynamics in biologically and pharmaceutically relevant systems.","PeriodicalId":60,"journal":{"name":"The Journal of Physical Chemistry B","volume":"129 39","pages":"10019–10034"},"PeriodicalIF":2.9,"publicationDate":"2025-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145084496","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

Design of Novel Thioether-Amide-Functionalized Polymers for Au(III) Adsorption in Complex Wastewater Systems: Selectivity and Reusability 新型硫醚酰胺功能化聚合物在复杂废水系统中吸附金（III）的设计：选择性和可重用性。

IF 2.9 2区化学

The Journal of Physical Chemistry B Pub Date : 2025-09-17 DOI: 10.1021/acs.jpcb.5c03303

Yihui Wu, , , Dawei Xiang, , , Manying Zhu, , , Yuefeng Chen, , , Jiaxin Luo, , and , Shixing Wang*,

{"title":"Design of Novel Thioether-Amide-Functionalized Polymers for Au(III) Adsorption in Complex Wastewater Systems: Selectivity and Reusability","authors":"Yihui Wu, , , Dawei Xiang, , , Manying Zhu, , , Yuefeng Chen, , , Jiaxin Luo, , and , Shixing Wang*, ","doi":"10.1021/acs.jpcb.5c03303","DOIUrl":"10.1021/acs.jpcb.5c03303","url":null,"abstract":"Recovery of gold (Au(III)) from wastewater can not only alleviate environmental pollution but also solve the depletion of natural gold resources. In this work, a novel polymer MPPTD containing amide and thioether functional groups was synthesized and investigated for its efficiency in gold recovery. MPPTD exhibited an excellent adsorption capacity of 970.07 mg/g at 318 K and pH 3, and its adsorption process was an endothermic reaction. The adsorption process can be well described by the Redlich–Peterson (R-P) and Elovich models, indicating that it is a hybrid chemical adsorption process with internal diffusion as the main limiting step. Extensive characterization by ζ-potential, X-ray diffraction, and X-ray photoelectron spectroscopy revealed that MPPTD adsorbs Au(III) mainly through electrostatic interaction, chelation, and reduction processes. Importantly, MPPTD exhibited superior selectivity for Au(III) over competing ions and maintained a stable adsorption efficiency of more than 81.39% after five cycles. These findings make MPPTD an efficient, sustainable, and reusable adsorbent for gold recovery, demonstrating its potential for application in industrial wastewater treatment.","PeriodicalId":60,"journal":{"name":"The Journal of Physical Chemistry B","volume":"129 39","pages":"10131–10145"},"PeriodicalIF":2.9,"publicationDate":"2025-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145074257","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

Boosting the Proton Conductivity and Overall Stabilities of Nafion via the Swelling-Filling Modification of MoO2 Nanosheets MoO2纳米片的膨胀填充改性提高质子电导率和整体稳定性。

IF 2.9 2区化学

The Journal of Physical Chemistry B Pub Date : 2025-09-17 DOI: 10.1021/acs.jpcb.5c03695

Shixin Sun, , , Xinlan Chen, , , Guodong Xu, , , Jiahui Mo, , , Yi Zhang, , , Weiwei Cai, , and , Jing Li*,

{"title":"Boosting the Proton Conductivity and Overall Stabilities of Nafion via the Swelling-Filling Modification of MoO2 Nanosheets","authors":"Shixin Sun, , , Xinlan Chen, , , Guodong Xu, , , Jiahui Mo, , , Yi Zhang, , , Weiwei Cai, , and , Jing Li*, ","doi":"10.1021/acs.jpcb.5c03695","DOIUrl":"10.1021/acs.jpcb.5c03695","url":null,"abstract":"Enhancing the proton conductivity and oxidative stability of perfluorosulfonic acid membranes, represented by the Nafion membrane, is critical for improving the performance and lifetime of proton exchange membrane fuel cells (PEMFCs). In this study, molybdenum dioxide (MoO2) nanosheets are successfully incorporated into the Nafion membrane via a nondefective swelling-filling strategy since MoO2 can act as an effective free radical scavenger and form hydrogen bonding with Nafion chains. The Nafion-MoO2 composite membrane, therefore, exhibits a significant enhancement in both oxidative stability with a 56.7% improvement and proton conductivity with a 26% increase compared with the pristine Nafion membrane. As a result, a PEMFC equipped with the Nafion-MoO2 membrane achieves a 40% increase in maximum power density. This work provides a facile and scalable approach to improving the overall performances of the Nafion membrane for practical PEMFC application.","PeriodicalId":60,"journal":{"name":"The Journal of Physical Chemistry B","volume":"129 39","pages":"10146–10152"},"PeriodicalIF":2.9,"publicationDate":"2025-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145079208","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

Understanding Ladderane Lipid Packing in Anammox Bacterial Membranes 厌氧氨氧化菌膜中脂质堆积的研究。

IF 2.9 2区化学

The Journal of Physical Chemistry B Pub Date : 2025-09-17 DOI: 10.1021/acs.jpcb.5c04452

Barbara Farkaš, , , Cristina Trujillo, , and , Isabel Rozas*,

{"title":"Understanding Ladderane Lipid Packing in Anammox Bacterial Membranes","authors":"Barbara Farkaš, , , Cristina Trujillo, , and , Isabel Rozas*, ","doi":"10.1021/acs.jpcb.5c04452","DOIUrl":"10.1021/acs.jpcb.5c04452","url":null,"abstract":"Eukaryotic membranes typically contain saturated and unsaturated fatty acyl chains, while microbial membranes often incorporate aliphatic rings to enhance stability and fluidity under adverse conditions. Anammox bacteria, which convert ammonium and nitrite/nitrate into N2 gas anaerobically, possess unique ladderane lipids with concatenated cyclobutane rings in their anammoxosome membranes, which are essential for their stability and function. Using density functional theory and molecular dynamics simulations, we optimize and analyze the interactions of two types of ladderane lipids ([3][3]LA and [5][3]LA) and compare them to those of conventional lipids (DMPC and POPC) in various environments. The results reveal strong London dispersion interactions within the ladderane hydrocarbon chains, contributing to dense packing and reduced lateral diffusion in mixed POPC–ladderane membranes. These findings suggest that ladderane lipids play a crucial role in maintaining membrane integrity and stability, potentially impacting molecular permeation and diffusion processes. The study provides insights into the biophysical properties of ladderane-containing membranes, highlighting their unique structural characteristics and interaction dynamics.","PeriodicalId":60,"journal":{"name":"The Journal of Physical Chemistry B","volume":"129 39","pages":"9998–10009"},"PeriodicalIF":2.9,"publicationDate":"2025-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145079252","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

Deep Learning Analysis of Crystallization Using Polarized Light Microscopy and U-Net Segmentation 基于偏振光显微镜和U-Net分割的结晶深度学习分析。

IF 2.9 2区化学

The Journal of Physical Chemistry B Pub Date : 2025-09-17 DOI: 10.1021/acs.jpcb.5c03681

Natalia Osiecka-Drewniak*, , , Zbigniew Galewski, , , Marcin Piwowarczyk, , and , Ewa Juszyńska-Gałązka,

{"title":"Deep Learning Analysis of Crystallization Using Polarized Light Microscopy and U-Net Segmentation","authors":"Natalia Osiecka-Drewniak*, , , Zbigniew Galewski, , , Marcin Piwowarczyk, , and , Ewa Juszyńska-Gałązka, ","doi":"10.1021/acs.jpcb.5c03681","DOIUrl":"10.1021/acs.jpcb.5c03681","url":null,"abstract":"Understanding the crystallization behavior of materials is essential to controlling their physical properties. In this study, we present an approach that combines polarized light microscopy with deep learning techniques to investigate the crystallization process of liquid-crystalline compound 9BA4. A U-Net convolutional neural network was trained to perform semantic segmentation of microscopy textures, enabling automated identification of crystalline (Cr) and smectic (SmC) phases during nonisothermal cooling performed at multiple cooling rates. The model outputs probability maps, which are binarized to quantify the degree of crystallization over the temperature. The crystallization kinetics were further analyzed by fitting a sigmoidal function to the experimental data, and the inflection point of the fitted curve was used to identify the temperature of maximum crystallization. The data were then fitted to the Ozawa model. The proposed methodology demonstrates the effectiveness of combining traditional optical techniques with neural-network-based image analysis to extract quantitative insights from complex texture evolution during phase transitions.","PeriodicalId":60,"journal":{"name":"The Journal of Physical Chemistry B","volume":"129 40","pages":"10521–10527"},"PeriodicalIF":2.9,"publicationDate":"2025-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.jpcb.5c03681","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145074225","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Molecular Rewiring of Tetrapeptides: Exploring the Role of Backbone Esterification in Anion Binding. 四肽的分子重组：探索主链酯化在阴离子结合中的作用。

IF 2.9 2区化学

The Journal of Physical Chemistry B Pub Date : 2025-09-17 DOI: 10.1021/acs.jpcb.5c05084

Monalisha Sarma, Manabendra Sarma

{"title":"Molecular Rewiring of Tetrapeptides: Exploring the Role of Backbone Esterification in Anion Binding.","authors":"Monalisha Sarma, Manabendra Sarma","doi":"10.1021/acs.jpcb.5c05084","DOIUrl":"https://doi.org/10.1021/acs.jpcb.5c05084","url":null,"abstract":"Understanding the interactions between biomolecules and anions is crucial in biochemistry and environmental science. Depsipeptide, a peptide analogue in which one or more amide bonds are replaced with ester linkages, provides greater flexibility and altered binding properties compared to regular peptides. In this study, we explored a glycine-based tetradepsipeptide as a receptor for dihydrogen phosphate (H2PO4-) and hydrogen sulfate (HSO4-) using conformational sampling, molecular dynamics simulations, and electronic structure calculations in both gas and aqueous phases. The position of ester linkages was found to influence the geometry and energetics of binding. Hydrogen bonding interactions such as O─H···O═C and N─H···O were the main driving force that stabilized the receptor-anion complexes, as supported by the noncovalent interaction (NCI) index. In solution, water molecules compete with the receptor for anion binding, thereby influencing both the interaction strength and the geometry of the complexes. These results show that ester substitution in peptide backbones can be a useful strategy for designing effective peptide-based anion receptors.","PeriodicalId":60,"journal":{"name":"The Journal of Physical Chemistry B","volume":" ","pages":""},"PeriodicalIF":2.9,"publicationDate":"2025-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145074193","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

Free Energy Landscape between Watson–Crick to Hoogsteen Base Pairing Transitions Watson-Crick到Hoogsteen碱基配对转换的自由能格局。

IF 2.9 2区化学

The Journal of Physical Chemistry B Pub Date : 2025-09-16 DOI: 10.1021/acs.jpcb.5c04035

Kanika Kole*, and , Jaydeb Chakrabarti*,

引用次数: 0

Probing Alkylpolyglycoside Hydrogen Bonding and Its Destabilization by Sulfonate Hydrotropes with X-ray and Vibrational Spectroscopy 用x射线和振动光谱探测烷基多糖苷的氢键及其在磺酸盐的不稳定作用。

IF 2.9 2区化学

The Journal of Physical Chemistry B Pub Date : 2025-09-16 DOI: 10.1021/acs.jpcb.5c01317

Sorren Warkander, , , Rohan Gulati, , , Ramagopal Ananth, , , Musahid Ahmed, , and , Katherine M. Hinnant*,

{"title":"Probing Alkylpolyglycoside Hydrogen Bonding and Its Destabilization by Sulfonate Hydrotropes with X-ray and Vibrational Spectroscopy","authors":"Sorren Warkander, , , Rohan Gulati, , , Ramagopal Ananth, , , Musahid Ahmed, , and , Katherine M. Hinnant*, ","doi":"10.1021/acs.jpcb.5c01317","DOIUrl":"10.1021/acs.jpcb.5c01317","url":null,"abstract":"It has been proposed that intersurfactant H-bonding networks can produce highly stable foams, specifically those generated from solutions containing alkylpolyglycoside surfactants. In this work, we aim to characterize the presence and destabilization of these networks by introducing a hydrotrope (sodium p-toluene sulfate) at various concentrations into an alkylpolyglycoside (Glucopon 225 DK) surfactant containing solution. Solution surface properties are probed by using aerosol velocity map imaging X-ray photoelectron spectroscopy (A-VMI-XPS) and tensiometer measurements. Bulk properties below the surface are probed using Fourier transform infrared spectroscopy (FTIR) and C-edge near-edge X-ray fine structure spectroscopy (NEXAFS). The surface measurements provide the framework to describe the destabilization of the solution H-bonding network, while the bulk solution measurements provide hints about the disruption of the hydrogen bonding network upon hydrotrope addition. The collected data support the hypothesis that the destabilization of the intersurfactant H-bonding network frees surfactant molecules from the bulk, increasing surfactant population at the air/water interface. This was quantified through an increase in peak area and width in XPS measurements as well as a decrease in surfactant critical micelle concentration. Three regimes with increasing amounts of hydrotrope addition are suggested, described as (1) a hydrotrope affecting only surfactant surface properties, (2) a hydrotrope affecting surfactant surface and bulk properties, and (3) hydrotrope-dominated surface and bulk properties. Future studies will characterize foam stability across the hydrotrope concentration regimes to better define correlations between intersurfactant H-bonding networks and foam stability.","PeriodicalId":60,"journal":{"name":"The Journal of Physical Chemistry B","volume":"129 38","pages":"9723–9736"},"PeriodicalIF":2.9,"publicationDate":"2025-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145068636","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