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

Water and Hydrogen Bond Donor Effects on Mass Transport and Copper Electrodeposition in Deep Eutectic Solvents 水和氢键供体对深共晶溶剂中质量传递和铜电沉积的影响

IF 3.2 2区化学

The Journal of Physical Chemistry B Pub Date : 2026-09-24 Epub Date: 2026-09-10 DOI: 10.1021/acs.jpcb.6c03669

Vadim L. Filippov, Alexey V. Shapagin, Timofei V. Golubitchenko, Alexander V. Rudnev

{"title":"Water and Hydrogen Bond Donor Effects on Mass Transport and Copper Electrodeposition in Deep Eutectic Solvents","authors":"Vadim L. Filippov, Alexey V. Shapagin, Timofei V. Golubitchenko, Alexander V. Rudnev","doi":"10.1021/acs.jpcb.6c03669","DOIUrl":"https://doi.org/10.1021/acs.jpcb.6c03669","url":null,"abstract":"Cholinechloride-based deep eutectic solvents (DESs) are promisingfor electrodeposition due to their high electrochemical stabilityand ionic conductivity, yet their application can be hindered by highviscosity and uncontrolled water uptake. Here, we systematically investigatehow the hydrogen bond donor (HBD) – ethylene glycol (ethaline),glycerol (glyceline), or urea (reline) – and water content(0–16.5 M) affect physicochemical properties, Cu(I) ion diffusion,and Cu electrodeposition. Water addition drastically reduces viscosityof solutions and increases diffusion coefficients of Cu(I) ions upto two orders of magnitude, establishing a quantitative relationshipbetween viscosity, diffusion, and deposition rates. Consequently,the Cu electrodeposition rate increases and the deposit morphologyshifts from smooth to faceted crystallites upon water addition. Analysisof the experimental data within the framework of the Stokes–Einsteinand Sutherland hydrodynamic models revealed significant deviationsof Cu(I) diffusion from the classical dependences. In ethaline andglyceline, the Sutherland coefficient θ ≈ 4 (perfectsliding regime) holds across all water contents. In reline, however,θ falls below 4 under anhydrous conditions, indicating a possiblecontribution of a hole transport mechanism, whose role diminishesupon water addition. These findings provide a systematic frameworkfor tuning HBD and water content to control metal electrodepositionin DESs.","PeriodicalId":60,"journal":{"name":"The Journal of Physical Chemistry B","volume":"130 38","pages":"9943–9954"},"PeriodicalIF":3.2,"publicationDate":"2026-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149022653","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

Orientable Surfactants on Thin Liquid Films: A Dynamic Density-Functional Theory Approach 液体薄膜上的可定向表面活性剂：动态密度泛函理论方法

IF 3.2 2区化学

The Journal of Physical Chemistry B Pub Date : 2026-09-24 Epub Date: 2026-09-11 DOI: 10.1021/acs.jpcb.6c00971

Toby Kay, Serafim Kalliadasis

{"title":"Orientable Surfactants on Thin Liquid Films: A Dynamic Density-Functional Theory Approach","authors":"Toby Kay, Serafim Kalliadasis","doi":"10.1021/acs.jpcb.6c00971","DOIUrl":"https://doi.org/10.1021/acs.jpcb.6c00971","url":null,"abstract":"Thin liquid filmsare ubiquitous across many naturaland engineeringsystems, including films which are laden with surface-active molecules,i.e., surfactants. The presence of surfactants may have a destabilizingeffect on the film owing to their influence on surface tension, theso-called Marangoni effect, which in turn can induce flows in thefilm. Classical thin-film models for surfactant-laden films lead toparadigmatic gradient-dynamics equations governing the film heightand surfactant concentration and have been widely studied. However,in all these works, which are based on fluid dynamics or nonequilibriumthermodynamics, the shape of surfactants is neglected, and they havebeen treated as symmetric point-like particles. In general, this isa drastic oversimplification, as surfactants are amphiphilic witha polar head–tail structure. To account for this effect weuse elements from the statistical mechanics of classical fluids, namely,density-functional theory (DFT), and its dynamic extension (DDFT).Starting from DDFT and under the long-wave approximation, we derivethe pertinent thin-film equations with the surfactants treated aspolar uniaxial particles. These are equations which govern the filmheight, as well as the surfactant concentration and polarization field.They preserve the gradient-dynamics form by appropriately definingthe free energy, which contains the usual interfacial contributions,as well as further contributions from the polarization field. In doingso, we uncover a novel form of a generalized surface tension thatis dependent on the surfactant polarization, as well as concentration,and show that it arises in a thermodynamically consistent way.","PeriodicalId":60,"journal":{"name":"The Journal of Physical Chemistry B","volume":"130 38","pages":"10024–10033"},"PeriodicalIF":3.2,"publicationDate":"2026-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149022739","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

How 3-O-Glucosylation Modulates Resveratrol Radical Scavenging: A QM-ORSA Study of Polydatin/Piceid, a Stilbenoid Glucoside 3- o糖基化如何调节白藜芦醇自由基清除：聚datatin /Piceid（一种二苯乙烯类苷）的QM-ORSA研究

IF 3.2 2区化学

The Journal of Physical Chemistry B Pub Date : 2026-09-24 Epub Date: 2026-09-14 DOI: 10.1021/acs.jpcb.6c03897

Maciej Spiegel, Nino Russo

{"title":"How 3-O-Glucosylation Modulates Resveratrol Radical Scavenging: A QM-ORSA Study of Polydatin/Piceid, a Stilbenoid Glucoside","authors":"Maciej Spiegel, Nino Russo","doi":"10.1021/acs.jpcb.6c03897","DOIUrl":"https://doi.org/10.1021/acs.jpcb.6c03897","url":null,"abstract":"The antioxidant properties of polydatin/piceid (3-O-β-D-glucopyranosyl-resveratrol),a stilbenoidpolyphenol widely found in Vitaceae, Liliaceae, and Leguminosae plants and used in traditionalmedicine, have been investigated against the •OOHradical by means of a density functional theory-based QM-ORSA protocol.The central mechanistic question addressed is how 3-O-glucosylation modulates the primary antiradical activity. To providea biologically meaningful answer, its mechanisms of action were studiedin both aqueous solution at physiological pH and in a lipid-like environment.Conformational analysis performed at the outset confirmed that the trans isomer is preferred over the cis formby 4.9 kcal·mol–1, and species distributioncalculations show that the neutral form dominates at pH 7.4 (98.6%).The para-hydroxyl of ring B emerges as the dominantcontributor to anti-•OOH activity regardless ofthe milieu; however, the activity trends show that while polydatinreacts faster than Trolox in the modeled lipid-like phase (9.78 ×103 vs. 3.40 × 103 M–1·s–1), in water its apparent rate constant(4.12 × 104 M–1·s–1) falls below both trans-resveratrol (1.42 ×105 M–1·s–1) andTrolox (8.96 × 104 M–1·s–1).","PeriodicalId":60,"journal":{"name":"The Journal of Physical Chemistry B","volume":"130 38","pages":"9981–9988"},"PeriodicalIF":3.2,"publicationDate":"2026-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149027938","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

A Coarse-Grained Model for Small Organic Molecules with Optimized Lennard-Jones Parameters 具有优化Lennard-Jones参数的有机小分子粗粒度模型

IF 3.2 2区化学

The Journal of Physical Chemistry B Pub Date : 2026-09-24 Epub Date: 2026-09-15 DOI: 10.1021/acs.jpcb.6c05069

Renjie Zhu, Tong Zhu, Ruibo Wu, Fei Xia

引用次数: 0

Edge Group Chemistry and Position Modulate Rotational Diffusion of Graphene Nanosheet in Polymer Melts 石墨烯纳米片在聚合物熔体中的边基化学和位置调制旋转扩散

IF 3.2 2区化学

The Journal of Physical Chemistry B Pub Date : 2026-09-24 Epub Date: 2026-09-15 DOI: 10.1021/acs.jpcb.6c04888

Wen Yin, Jia Zhang, Tao Ma, Bin Du, Ruo-Yu Dong

{"title":"Edge Group Chemistry and Position Modulate Rotational Diffusion of Graphene Nanosheet in Polymer Melts","authors":"Wen Yin, Jia Zhang, Tao Ma, Bin Du, Ruo-Yu Dong","doi":"10.1021/acs.jpcb.6c04888","DOIUrl":"https://doi.org/10.1021/acs.jpcb.6c04888","url":null,"abstract":"The rotational dynamics of functionalized graphene nanosheetswithinpolymer matrices are crucial for determining the final microstructureand anisotropic properties of nanocomposites. However, the influenceof functional group type and substitution site on such dynamics remainspoorly understood. This study employed united-atom molecular dynamics(UAMD) simulations to investigate the anisotropic rotational diffusionof graphene nanosheet with various edge functional groups in polyethyleneglycol (PEG) melts. The results reveal that the rotational diffusioncoefficients are strongly influenced by the interfacial interactionenergy, with stronger interaction generally hindering rotation. However,specific effects such as hydrogen bonding and steric hindrance canlead to deviations from this general trend, resulting in complex rotationalbehavior. While the substitution site of an identical functional groupyields similar interaction energies, it induces notable anisotropyin rotational diffusion due to variations in the frictional torquedependent on the distance from the rotation axis. Analysis of therotational angle distribution demonstrates a transition from non-Gaussianbehavior at short times to Gaussian diffusion at long times, whichis quantitatively rationalized by a continuous-time random walk (CTRW)model. These findings highlight the critical role of surface chemistryin governing the orientational dynamics of nanofillers and providefundamental insights for the interfacial design of high-performancegraphene/polymer nanocomposites.","PeriodicalId":60,"journal":{"name":"The Journal of Physical Chemistry B","volume":"130 38","pages":"10111–10121"},"PeriodicalIF":3.2,"publicationDate":"2026-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149028014","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

Effects of the Rigid Benzene Ring Spacer Group on the Thermal Stability, Surface Activity and Aggregation Behavior of Quaternary Ammonium Salt Cationic Fluorocarbon Surfactants 刚性苯环间隔基对季铵盐阳离子氟碳表面活性剂热稳定性、表面活性和聚集行为的影响

IF 3.2 2区化学

The Journal of Physical Chemistry B Pub Date : 2026-09-24 Epub Date: 2026-09-15 DOI: 10.1021/acs.jpcb.6c03599

Hao Hu, Zhencheng Yang, Hecheng Zhu, Miao Xu, Biao Jiang, Ding Zhang

{"title":"Effects of the Rigid Benzene Ring Spacer Group on the Thermal Stability, Surface Activity and Aggregation Behavior of Quaternary Ammonium Salt Cationic Fluorocarbon Surfactants","authors":"Hao Hu, Zhencheng Yang, Hecheng Zhu, Miao Xu, Biao Jiang, Ding Zhang","doi":"10.1021/acs.jpcb.6c03599","DOIUrl":"https://doi.org/10.1021/acs.jpcb.6c03599","url":null,"abstract":"Traditional long-chain perfluoroalkyl surfactants suchas perfluorooctanoicacid (PFOA) and perfluorooctanesulfonate (PFOS) have been restrictedfrom production and use in many countries due to their high biotoxicity,poor biodegradability, and high environmental mobility. Constructingnovel fluorocarbon surfactant structures is one of the effective meansof developing their alternatives. To this end, we herein prepareda novel fluorocarbon surfactant (BHFB) and compared its performancewith that of a structurally analogous fluorocarbon surfactant (WTFB).The results indicate that BHFB with a rigid benzene ring structureexhibits superior surface activity. This is attributed to the π-πstacking interaction of the benzene rings, which enables BHFB to arrangemore tightly at the air-liquid interface. Consequently, BHFB exhibitslower surface tension and critical micelle concentration (CMC) (γCMC = 17.07 mN/m, CMC = 1.098 × 10–5 mol/L). Moreover, the introduction of the rigid benzene ring structurealso improves the physicochemical properties of BHFB, such as thermalstability, aggregation behavior, wettability, and foam stability.In contrast, WTFB without a benzene ring structure is weaker thanBHFB in all performance aspects. This work provides further insightinto the structural design of novel eco-friendly fluorocarbon surfactants.","PeriodicalId":60,"journal":{"name":"The Journal of Physical Chemistry B","volume":"130 38","pages":"10061–10075"},"PeriodicalIF":3.2,"publicationDate":"2026-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149028016","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

Nonlinear Imaging of Bacterial Membranes during Adhesion 黏附过程中细菌膜的非线性成像

IF 3.2 2区化学

The Journal of Physical Chemistry B Pub Date : 2026-09-24 Epub Date: 2026-09-11 DOI: 10.1021/acs.jpcb.6c03374

Sadhana Bhat, Eleanor F. Page, Emily M. Campbell, Tessa R. Calhoun

{"title":"Nonlinear Imaging of Bacterial Membranes during Adhesion","authors":"Sadhana Bhat, Eleanor F. Page, Emily M. Campbell, Tessa R. Calhoun","doi":"10.1021/acs.jpcb.6c03374","DOIUrl":"https://doi.org/10.1021/acs.jpcb.6c03374","url":null,"abstract":"Electrostatic interactionsbetween bacteria and abiotic surfacesinduce changes that propagate from the cell exterior to perturb theinner membrane and associated cellular processes. Direct optical readoutsthat disentangle the potentially coupled effects from these interactionsremain limited. Here we use simultaneous second-harmonic generation(SHG) and two-photon fluorescence (TPF) microscopy of the styryl dyeFM 1-43 to probe how adhesion to substrates of different surface chargealters the inner-membrane environment of Escherichia coli. From negatively charged glass to positivelyfunctionalized surfaces, the initial SHG and TPF signals exhibit opposingsubstrate-dependent trends. The SHG readout is consistent with previouslyproposed alterations in inner membrane potential due to charge regulationbut also reveals a substrate-dependent spatially heterogeneous response.In contrast, the magnitude and time dependence of the TPF signalscannot be explained by membrane potential alterations but insteadimplicate a probe population associated with mechanosensitive channelactivation and subsequent adaptation. Together, these results establishconcurrent SHG/TPF imaging as an integrated tool for directly capturinghow surface electrostatics bridge bacterial adhesion with inner membranephysiology.","PeriodicalId":60,"journal":{"name":"The Journal of Physical Chemistry B","volume":"130 38","pages":"9764–9775"},"PeriodicalIF":3.2,"publicationDate":"2026-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149022629","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

Lateral Self-Assembly of 1D Supramolecular Columns into Ordered 2D Assemblies Enables In-Plane Hole Delocalization for Photocatalytic O2 Evolution 一维超分子柱的横向自组装成有序的二维组件，使光催化O2进化的平面内孔离域

IF 3.2 2区化学

The Journal of Physical Chemistry B Pub Date : 2026-09-24 Epub Date: 2026-09-12 DOI: 10.1021/acs.jpcb.6c04136

Xuxu Xie, Ju-An Zhang, Wei Tian

{"title":"Lateral Self-Assembly of 1D Supramolecular Columns into Ordered 2D Assemblies Enables In-Plane Hole Delocalization for Photocatalytic O2 Evolution","authors":"Xuxu Xie, Ju-An Zhang, Wei Tian","doi":"10.1021/acs.jpcb.6c04136","DOIUrl":"https://doi.org/10.1021/acs.jpcb.6c04136","url":null,"abstract":"Organicsupramolecular assemblies have emerged as attractiveplatformsfor photocatalysis by bridging molecular-level design with orderedfunctional architectures. However, conventional one-dimensional columnarassemblies confine holes to linear transport pathways, where weakintercolumn coupling and defect trapping impede long-range delocalizationand accumulation, ultimately limiting efficient photocatalytic O2 evolution. Here, we report a cooperative assembly strategythat transforms one-dimensional (1D) supramolecular columns into ordered2D assemblies (2DA) through the synergy of hydrogen bonding and cation-πinteractions to enhance intercolumn coupling for enhanced photocatalyticO2 evolution. First, a pyridinium-functionalized C3-symmetric triarylamine tris-amide monomer (M1) forms hydrogen-bondedsupramolecular columns, which are then laterally coupled by cation-πinteractions into ordered 2DA-1. This architecture strengthens intercolumncoupling through cation−π interactions between pyridiniumand triphenylamine units, enabling in-plane hole delocalization andthereby promoting efficient charge separation and long-lived holeaccumulation. As a result, 2DA-1 achieves an O2-evolutionrate of 1.09 mmol g–1 h–1 anda maximum apparent quantum efficiency of 1.19% at 460 nm. This workestablishes a structural strategy for transforming 1D supramolecularcolumns into efficient 2D photocatalytic architectures.","PeriodicalId":60,"journal":{"name":"The Journal of Physical Chemistry B","volume":"130 38","pages":"10087–10097"},"PeriodicalIF":3.2,"publicationDate":"2026-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149022673","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

Excitonic and Charge-Transfer Contributions to Molecular Dimer Absorption: A Decomposition Approach Applied to a BPEA Dimer 激子和电荷转移对分子二聚体吸收的贡献：一种应用于BPEA二聚体的分解方法

IF 3.2 2区化学

The Journal of Physical Chemistry B Pub Date : 2026-09-24 Epub Date: 2026-09-09 DOI: 10.1021/acs.jpcb.6c03880

Serguei V. Feskov, Ivan F. Antipov, Anatoly I. Ivanov

{"title":"Excitonic and Charge-Transfer Contributions to Molecular Dimer Absorption: A Decomposition Approach Applied to a BPEA Dimer","authors":"Serguei V. Feskov, Ivan F. Antipov, Anatoly I. Ivanov","doi":"10.1021/acs.jpcb.6c03880","DOIUrl":"https://doi.org/10.1021/acs.jpcb.6c03880","url":null,"abstract":"Electronic absorption spectra of multichromophoric systemsareoften governed by complex excited-state structures arising from excitonicand charge-transfer (CT) interactions between chromophores, whiledirect identification of the underlying electronic transitions isfrequently hindered by strong vibronic and solvent-induced broadening.In this paper, we develop a theoretical framework for the analysisand decomposition of absorption spectra of molecular dimers with coupledFrenkel exciton (FE) and charge-transfer states, including solvent-inducedstabilization of zwitterionic configurations within a unified adiabatic-stateformalism. Our analysis reveals that exciton–CT mixing stronglyreorganizes the electronic absorption profile and produces pronouncedspectral broadening, while leaving the first spectral moment essentiallyunaffected. Numerical calculations show that the dominant mechanismof CT-induced broadening originates primarily from additional energeticsplitting between spectral components rather than from broadeningof the individual bands themselves. The electronic model is furtherextended to include coupling to high-frequency intramolecular vibrationsand low-frequency environmental degrees of freedom, providing a practicalframework for interpretation of realistic experimental spectra. Thedeveloped formalism is applied to the absorption spectrum of a covalentlylinked 9,10-bis(phenylethynyl)anthracene dimer in dichloromethane,where spectral decomposition reveals a predominantly excitonic low-energydoublet and higher-energy states with substantial CT character. Theproposed approach offers a physically transparent framework for theanalysis of complex absorption spectra in molecular aggregates andorganic electronic materials with coupled excitonic and CT states.","PeriodicalId":60,"journal":{"name":"The Journal of Physical Chemistry B","volume":"130 38","pages":"9964–9980"},"PeriodicalIF":3.2,"publicationDate":"2026-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149022763","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

Organic Room-Temperature Phosphorescence and Triplet-Singlet Energy Transfer in Aqueous (Bio)templated Coassemblies 有机室温磷光和三元单线态能量转移在水（生物）模板共聚物

IF 3.2 2区化学

The Journal of Physical Chemistry B Pub Date : 2026-09-24 Epub Date: 2026-09-08 DOI: 10.1021/acs.jpcb.6c02964

Sourav Kumar Panda, Supratim Banerjee

引用次数: 0