Journal of Chemical Physics最新文献

An algebraic convolution formulation for multiple-scattering correction in small-angle neutron scattering. 小角中子散射中多次散射校正的代数卷积公式。

IF 3.1 2区化学

Journal of Chemical Physics Pub Date : 2026-05-07 DOI: 10.1063/5.0331405

Chi-Huan Tung, Guan-Rong Huang, Yangyang Wang, Jan-Michael Carrillo, Tae-Hwan Kim, Anton F Astner, Lionel Porcar, Yuya Shinohara, Yingrui Shang, Gernot Rother, Changwoo Do, Wei-Ren Chen

{"title":"An algebraic convolution formulation for multiple-scattering correction in small-angle neutron scattering.","authors":"Chi-Huan Tung, Guan-Rong Huang, Yangyang Wang, Jan-Michael Carrillo, Tae-Hwan Kim, Anton F Astner, Lionel Porcar, Yuya Shinohara, Yingrui Shang, Gernot Rother, Changwoo Do, Wei-Ren Chen","doi":"10.1063/5.0331405","DOIUrl":"https://doi.org/10.1063/5.0331405","url":null,"abstract":"Multiple scattering in small-angle neutron scattering (SANS) redistributes spectral weight and distorts structural interpretation, particularly for thick or strongly scattering samples. We develop a finite-dimensional spectral desmearing framework that corrects multiple scattering without resorting to integral transforms or model-dependent extrapolation. The primary intensity is expanded in an orthonormal basis adapted to the isotropic transverse-momentum measure, under which convolution reduces to a recursive tensor contraction, allowing the Poisson-weighted multiple-scattering series to be evaluated directly in a finite-dimensional basis representation. This formulation yields a stable forward-inverse mapping between apparent and primary spectra. Numerical tests demonstrate convergence under repeated convolution and accurate recovery of the single-scattering intensity. Application to SANS measurements collected at multiple neutron facilities, including the Spallation Neutron Source, the High Flux Isotope Reactor, and the Institut Laue-Langevin, shows the quantitative reconstruction of the underlying primary spectrum across a wide range of transmission conditions, including strongly attenuating samples. The method provides a stable, model-agnostic framework for multiple-scattering correction in SANS and enables consistent structural interpretation across instruments and scattering regimes.","PeriodicalId":15313,"journal":{"name":"Journal of Chemical Physics","volume":"164 17","pages":""},"PeriodicalIF":3.1,"publicationDate":"2026-05-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147838274","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

Molecular g-tensors from spin-orbit quasidegenerate N-electron valence perturbation theory: Benchmarks, intruder-state mitigation, and practical guidelines. 来自自旋轨道准生成n电子价摄动理论的分子g张量：基准，入侵状态缓解和实用指南。

IF 3.1 2区化学

Journal of Chemical Physics Pub Date : 2026-05-07 DOI: 10.1063/5.0330438

Nicholas Yiching Chiang, Rajat Majumder, Alexander Yu Sokolov

{"title":"Molecular g-tensors from spin-orbit quasidegenerate N-electron valence perturbation theory: Benchmarks, intruder-state mitigation, and practical guidelines.","authors":"Nicholas Yiching Chiang, Rajat Majumder, Alexander Yu Sokolov","doi":"10.1063/5.0330438","DOIUrl":"https://doi.org/10.1063/5.0330438","url":null,"abstract":"Accurate prediction of molecular g-tensors for open-shell systems requires a balanced treatment of multireference electron correlation and relativistic spin-orbit coupling. Here, we develop and benchmark spin-orbit quasidegenerate second-order N-electron valence perturbation theory (SO-QDNEVPT2) for g-tensor calculations, treating dynamical correlation and spin-orbit effects consistently within a multistate effective Hamiltonian (EH) framework. Two g-tensor approaches are implemented: a spin-free EH approach based on second-order response and a Kramers (K) approach that extracts g from spin-mixed SO-QDNEVPT2 states. We assess their performance on a benchmark set of 23 molecules spanning diatomics and small polyatomics, low- to high-spin species, and weak to strong spin-orbit coupling. Across the dataset, SO-QDNEVPT2 improves agreement with experiment relative to state-averaged complete active-space self-consistent field. The EH and K formalisms agree for modest g-shifts, but the K approach becomes essential when the shifts become large. We demonstrate that QDNEVPT2 results can be sensitive to intruder-state instabilities that can be effectively mitigated with level-shift or renormalization techniques. We then analyze the dependence of SO-QDNEVPT2 results on key computational parameters, including active space, number of states, state-averaging weights, gauge origin, and basis set. These results establish SO-QDNEVPT2 as a robust framework for computing g-tensors in correlated, relativistic open-shell molecules, offering practical guidelines for its applications.","PeriodicalId":15313,"journal":{"name":"Journal of Chemical Physics","volume":"164 17","pages":""},"PeriodicalIF":3.1,"publicationDate":"2026-05-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147838566","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

Ultracold heavy molecular anions as enhanced probes of CP violation. 超冷重分子阴离子作为CP违逆的增强探针。

IF 3.1 2区化学

Journal of Chemical Physics Pub Date : 2026-05-07 DOI: 10.1063/5.0321267

Huagang Xiao, Qin Fan, Xin Zhou, Tao Gao

{"title":"Ultracold heavy molecular anions as enhanced probes of CP violation.","authors":"Huagang Xiao, Qin Fan, Xin Zhou, Tao Gao","doi":"10.1063/5.0321267","DOIUrl":"https://doi.org/10.1063/5.0321267","url":null,"abstract":"Heavy polar molecules play a central role in precision measurements that probe physics beyond the Standard Model, most notably searches for the electron electric dipole moment (eEDM). Recent demonstrations of evaporative cooling of molecular anions have created an unexplored opportunity for extending such measurements to a new class of chemical species. Here, we present the comprehensive relativistic electronic structure investigation of a heavy molecular anion FrF-, which is anticipated to be a promising candidate for laser cooling and for studies of conjugation and parity violation. Using high-level two-component configuration-interaction methods, we carried out a detailed investigation of the cooling cycle mechanism of the FrF- molecular anion and evaluated the key parameters-effective electric field (Eeff), hyperfine constant (A‖), electron-nucleon scalar-pseudoscalar constant (WP,T), and nuclear quadrupole moment constant (WM). By quantitatively disentangling the contributions from basis-set hierarchy, electron correlation, spin-orbit coupling, and quantum electrodynamics effects, we provide a transparent and reliable uncertainty analysis for each constant. Our results reveal that FrF- exhibits a remarkably large intrinsic sensitivity to the eEDM, rivaling leading neutral and cationic candidates. These findings establish ultracold molecular anions as a powerful and previously untapped platform for next-generation symmetry tests and precision measurement science.","PeriodicalId":15313,"journal":{"name":"Journal of Chemical Physics","volume":"164 17","pages":""},"PeriodicalIF":3.1,"publicationDate":"2026-05-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147838733","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

All-atom molecular dynamics simulations of vapor deposition as a tool to study thermodynamic stability and structure of organic glasses. 气相沉积全原子分子动力学模拟作为研究有机玻璃热力学稳定性和结构的工具。

IF 3.1 2区化学

Journal of Chemical Physics Pub Date : 2026-05-07 DOI: 10.1063/5.0331228

Andrey A Sokolov, Mikhail I Yagofarov

{"title":"All-atom molecular dynamics simulations of vapor deposition as a tool to study thermodynamic stability and structure of organic glasses.","authors":"Andrey A Sokolov, Mikhail I Yagofarov","doi":"10.1063/5.0331228","DOIUrl":"https://doi.org/10.1063/5.0331228","url":null,"abstract":"Thin films of organic semiconductors obtained by vapor deposition under certain conditions are known to have unique thermodynamic and structural properties, for which they have been named ultrastable. The use of all-atom molecular dynamics simulations for their study is gaining interest due to the possibility of simplifying the process of their deposition and examining their properties at the molecular level. This work provides a systematic and thorough investigation of the key parameters of thin films that characterize their stability and morphology: energy, density, fictive temperature, and orientational order parameter. The results of studying these properties using molecular dynamics for vapor-deposited thin films of three organic semiconductors (TNB, TPB, and TPD) led to a number of valuable insights. First, it was shown that the dependencies of thermodynamic properties on deposition temperature (Tdep) obtained from simulations are consistent with those observed experimentally but shifted toward higher temperatures. Moreover, it was demonstrated for the first time that all glass stability indicators for each of the compounds studied show a maximum at a single deposition temperature. These observations highlight the close relationship between Tdep and the characteristics of the resulting thin films, which can be used to develop a methodology for producing ultrastable glasses with tunable characteristics. The results of this work show that further application of the molecular dynamics method to study vapor-deposited thin films of organic semiconductors may reveal intriguing aspects of their formation and structure.","PeriodicalId":15313,"journal":{"name":"Journal of Chemical Physics","volume":"164 17","pages":""},"PeriodicalIF":3.1,"publicationDate":"2026-05-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147838106","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

Anisotropic compressibility and structural stability of LLM-105 under high pressure. 高压下LLM-105的各向异性压缩性及结构稳定性。

IF 3.1 2区化学

Journal of Chemical Physics Pub Date : 2026-05-07 DOI: 10.1063/5.0324754

Xinglong Deng, Long Zhang, Wenbo Qiu, Weiyi Wang, Shourui Li, Weizhao Cai

{"title":"Anisotropic compressibility and structural stability of LLM-105 under high pressure.","authors":"Xinglong Deng, Long Zhang, Wenbo Qiu, Weiyi Wang, Shourui Li, Weizhao Cai","doi":"10.1063/5.0324754","DOIUrl":"https://doi.org/10.1063/5.0324754","url":null,"abstract":"The structural stability of the energetic material 2,6-diamino-3,5-dinitropyrazine-1-oxide (LLM-105, C4H4N6O5) under high pressure is pivotal for optimizing its detonation performance and safety. However, its microscopic structural response to external compression remains insufficiently understood. In this study, high-pressure single-crystal X-ray diffraction measurements demonstrate that LLM-105 exhibits pronounced anisotropic compressibility along the b axis while retaining monoclinic P21/n symmetry up to 10.40 GPa. This anisotropic response is ascribed to the pressure-induced reduction of the folding angle within the V-shaped molecular framework. Furthermore, compression of intermolecular hydrogen bonds drives the torsional deformation of the amino groups relative to the pyrazine ring. This mechanism is strongly corroborated by in situ Raman spectroscopy, which reveals distinct splitting of multiple amino vibrational modes at ∼3 GPa; notably, the divergent blue-shift rates of the split peaks serve as robust evidence for the continuous nature of this torsional evolution. In addition, the optical band gap of the sample narrows substantially (by ∼50%) in the pressure range of 0.10 MPa-28.02 GPa, a change that most likely is attributed to the enhanced intermolecular π-π orbital overlap and interlayer coupling. Our results indicate that the coupling between framework folding and hydrogen-bonding patterns governs the structural and electronic stability of layered energetic crystals under extreme high-pressure environments.","PeriodicalId":15313,"journal":{"name":"Journal of Chemical Physics","volume":"164 17","pages":""},"PeriodicalIF":3.1,"publicationDate":"2026-05-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147838266","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

Integrating quantum neural networks with the variational quantum eigensolver to calculate nonadiabatic coupling vectors. 结合量子神经网络与变分量子特征解算器计算非绝热耦合向量。

IF 3.1 2区化学

Journal of Chemical Physics Pub Date : 2026-05-07 DOI: 10.1063/5.0319519

Shizheng Zhang, Zhen Liu, Zhenyu Li

引用次数: 0

Full-dimensional potential energy surface for the H2 + N2 system and quantum scattering calculations of collision-induced rotational energy transfer. H2 + N2体系的全维势能面及碰撞诱导的旋转能量传递的量子散射计算。

IF 3.1 2区化学

Journal of Chemical Physics Pub Date : 2026-05-07 DOI: 10.1063/5.0331224

Yang Liu, Jacqueline Stordock, Naduvalath Balakrishnan, Hua Guo

{"title":"Full-dimensional potential energy surface for the H2 + N2 system and quantum scattering calculations of collision-induced rotational energy transfer.","authors":"Yang Liu, Jacqueline Stordock, Naduvalath Balakrishnan, Hua Guo","doi":"10.1063/5.0331224","DOIUrl":"https://doi.org/10.1063/5.0331224","url":null,"abstract":"A full-dimensional global potential energy surface (PES) for the H2 + N2 system is constructed using the permutation invariant polynomial-neural network method, based on high-level ab initio energy points computed at the CCSD(T)-F12a/AVQZ level. To accurately describe the long-range interactions, a multipole expansion parameterized by ab initio data is incorporated into the PES. Quantum close-coupling scattering calculations are reported for rotationally inelastic transitions in H2 + N2 collisions using the full-dimensional PES. Cross sections for rotational excitation of N2 within a rigid rotor model are found to be in excellent agreement with those obtained using a four-dimensional (4D) PES reported by Gomez et al. [Chem. Phys. Lett. 445, 99 (2007)]. Cross sections for pure rotational quenching of H2, as well as quenching of H2 accompanied by rotational excitation of N2, exhibit dense resonance structures. For collision energies above 2.0 cm-1, the results are in close agreement with those obtained using the 4D PES of Gomez et al., including the positions of the sharp resonances. At lower collision energies, however, noticeable differences appear, indicating a strong sensitivity of the resonance features to the PES in this regime. An accurate simulation of energy transfer in collisions between rovibrationally excited H2 and D2 with N2 can now be addressed using the full-dimensional PES reported in this study.","PeriodicalId":15313,"journal":{"name":"Journal of Chemical Physics","volume":"164 17","pages":""},"PeriodicalIF":3.1,"publicationDate":"2026-05-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147838552","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

Operational impact of quantum resources in chemical dynamics. 量子资源在化学动力学中的操作影响。

IF 3.1 2区化学

Journal of Chemical Physics Pub Date : 2026-05-07 DOI: 10.1063/5.0326257

Julia Liebert, Gregory D Scholes

{"title":"Operational impact of quantum resources in chemical dynamics.","authors":"Julia Liebert, Gregory D Scholes","doi":"10.1063/5.0326257","DOIUrl":"https://doi.org/10.1063/5.0326257","url":null,"abstract":"Quantum coherence and other non-classical features are widely discussed in chemical dynamics, yet it remains difficult to quantify when such resources are operationally relevant for a given process and observable. While quantum resource theories provide a comprehensive framework for comparing free and resourceful settings, existing approaches typically rely on resource monotones or on performance bounds under free operations and do not directly quantify the maximal influence a chosen resource can exert on a fixed chemical dynamics. Here, we introduce task specific, process level quantifiers that upper bound the largest change a quantum resource can induce in a target figure of merit. Central is a resource impact functional CM(Λ), defined by comparing a state with its paired resource-free counterpart under the same quantum channel Λ, which admits an operational interpretation in binary hypothesis testing. We derive variation and time bounds that constrain how rapidly a resource can modify a target signal, providing resource-aware analogues of quantum speed limits. Moreover, we show that open system dynamics can be decomposed into free and resourceful components such that only the resourceful component contributes to CM(Λ), thereby isolating the parts of a generator responsible for resource-induced changes in the observable. We illustrate the framework exemplarily for energy transfer in a donor-acceptor dimer in two analytically solvable regimes. Our results provide a general toolbox for diagnosing and benchmarking quantum resource effects in molecular processes.","PeriodicalId":15313,"journal":{"name":"Journal of Chemical Physics","volume":"164 17","pages":""},"PeriodicalIF":3.1,"publicationDate":"2026-05-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147838574","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

Investigating the reorganization properties of partially charged ions at surfaces: A model study of Agδ+ adsorbed on Au(111). 研究部分带电离子在表面的重组性质：Agδ+吸附在Au（111）上的模型研究。

IF 3.1 2区化学

Journal of Chemical Physics Pub Date : 2026-05-07 DOI: 10.1063/5.0322399

Bobby Miglani, Bahram Jafari, Venkat Kapil, Kirk H Bevan

{"title":"Investigating the reorganization properties of partially charged ions at surfaces: A model study of Agδ+ adsorbed on Au(111).","authors":"Bobby Miglani, Bahram Jafari, Venkat Kapil, Kirk H Bevan","doi":"10.1063/5.0322399","DOIUrl":"https://doi.org/10.1063/5.0322399","url":null,"abstract":"Metal-liquid interfaces host partially charged adsorbates whose solvent reorganization and polarization strongly influence electron-transfer kinetics, yet these quantities are difficult to extract from ab initio calculations because strong hybridization broadens and shifts the electronic levels of an adsorbate. Here, we combine the implicit continuum solvation model and explicit atomistic water molecular dynamics, using a combination of machine-learned interatomic potentials trained to density functional theory (DFT) and explicit DFT calculations, to quantify solvation potentials and reorganization energies for a model Agδ+ adsorbate on an Au(111) slab. Continuum solvation model calculations along the adsorption pathway yield bulk-like solvation shifts for fully solvated Ag+ and constrain the solvent polarization potential acting on adsorbed Agδ+ to roughly half this value. To separate nuclear from electronic contributions at finite temperature, we fine-tuned a machine-learned interatomic potential to ab initio molecular dynamics trajectories and generated 200 ps of explicit-water dynamics for both bulk Ag+ and surface Agδ+, with hybrid-functional DFT (HSE06) sampling of instantaneous eigenvalues. Gerischer-Hopfield analysis gives a bulk reorganization energy of near 1.4 eV and a lower bound at ∼30% of this value upon interfacial reorganization. Analysis of the solvation potential, non-vanishing reorganization energy (through tracking adsorbate core-level fluctuations), and persistent dipole polarization upon adsorption suggests that partially solvated surface species can retain an appreciable fraction of bulk-like solvation properties. Altogether, the theoretical findings presented imply that sufficiently resolved spectroscopic probes of core-level fluctuations could be essential to quantifying these properties. This, in turn, could have broad implications for understanding interfacial kinetics within many practical electrochemical systems.","PeriodicalId":15313,"journal":{"name":"Journal of Chemical Physics","volume":"164 17","pages":""},"PeriodicalIF":3.1,"publicationDate":"2026-05-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147838593","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

Dynamics of coalescence in hyperquenched glassy water probed by x-rays. x射线探测超淬火玻璃水中聚结动力学。

IF 3.1 2区化学

Journal of Chemical Physics Pub Date : 2026-05-07 DOI: 10.1063/5.0325404

Johannes Giebelmann, Tobias Eklund, Christina M Tonauer, Lilli-Ruth Fidler, Louisa E Kraft, Isabell Zick, Niels C Giesselmann, Fiona Berner, Leah Schwerdtfeger, Randeer Gautam, Robert P C Bauer, Alexander Gierke, Fabian Westermeier, Felix Lehmkühler, Katrin Amann-Winkel, Thomas Loerting

{"title":"Dynamics of coalescence in hyperquenched glassy water probed by x-rays.","authors":"Johannes Giebelmann, Tobias Eklund, Christina M Tonauer, Lilli-Ruth Fidler, Louisa E Kraft, Isabell Zick, Niels C Giesselmann, Fiona Berner, Leah Schwerdtfeger, Randeer Gautam, Robert P C Bauer, Alexander Gierke, Fabian Westermeier, Felix Lehmkühler, Katrin Amann-Winkel, Thomas Loerting","doi":"10.1063/5.0325404","DOIUrl":"https://doi.org/10.1063/5.0325404","url":null,"abstract":"Dynamics, morphology, and structure of glassy water are highly relevant for cryochemical techniques, in particular for cryo-electron microscopy. Here, we study the structural dynamics of a deposit consisting of thousands of micrometer-sized glassy water droplets during and after droplet coalescence using x-ray photon correlation spectroscopy at the micro- and meso-scale. We cover the temperature range from 94 to 161 K, encompassing droplet coalescence, the glass transition, and crystallization to ice I. Our experimental protocol involves heating beyond the coalescence regime, followed by recooling and reheating beyond crystallization, which allows us to disentangle the dynamics of coalescence from those associated with the glass transition. During coalescence, we observe an irreversible ballistic process in the temperature range between 130 and 145 K, with characteristic velocities of ∼0.1-0.2 Å s-1. In addition, samples that are not annealed below 125 K exhibit a q-independent mode (q0) at 130-145 K, which only appears while coalescence is progressing. We regard this to be a collective relaxation connected to a mobile surface layer at the droplet interfaces. After coalescence is complete, we observe significant diffusive dynamics. In particular, we find a sharp increase in diffusivity to ∼2 Å2 s-1 at around 148 K, indicating the onset of pronounced diffusive motion. From these results, we conclude droplet coalescence is primarily governed by ballistic, non-diffusive dynamics below ∼136 K, whereas strongly heterogeneous diffusive dynamics emerge at higher temperatures. We associate the abrupt increase in diffusivity after coalescence with the bulk glass-to-liquid transition.","PeriodicalId":15313,"journal":{"name":"Journal of Chemical Physics","volume":"164 17","pages":""},"PeriodicalIF":3.1,"publicationDate":"2026-05-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147838598","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