Concerted Electron-Ion Transport by Polyacrylonitrile Elucidated with Reactive Deep Learning Potentials
Fuente:
arXiv
Saved in:
| Main Authors: | Chahal-Crockett, Rajni, Toomey, Michael D., Kearney, Logan T., Gao, Yawei, Damron, Joshua T., Naskar, Amit K., Roy, Santanu |
|---|---|
| Format: | Preprint |
| Published: |
2026
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
Deep Learning Interatomic Potential Connects Molecular Structural Ordering to Macroscale Properties of Polyacrylonitrile (PAN) Polymer
by: Chahal, Rajni, et al.
Published: (2024)
by: Chahal, Rajni, et al.
Published: (2024)
Liquid-Vapor Phase Equilibrium in Molten Aluminum Chloride (AlCl3) Enabled by Machine Learning Interatomic Potentials
by: Chahal, Rajni, et al.
Published: (2024)
by: Chahal, Rajni, et al.
Published: (2024)
Uncertainty and Exploration of Deep Learning-based Atomistic Models for Screening Molten Salt Properties and Compositions
by: Lam, Stephen T., et al.
Published: (2024)
by: Lam, Stephen T., et al.
Published: (2024)
Cross-scale Modeling of Polymer Topology Impact on Extrudability through Molecular Dynamics and Computational Fluid Dynamics
by: Gao, Yawei, et al.
Published: (2025)
by: Gao, Yawei, et al.
Published: (2025)
Elucidating Ion Capture and Transport Mechanisms of Preyssler Anions in Aqueous Solutions Using Biased MACE-Accelerated MD Simulations
by: Adewuyi, Quadri O., et al.
Published: (2025)
by: Adewuyi, Quadri O., et al.
Published: (2025)
Enhanced Deep Potential Model for Fast and Accurate Molecular Dynamics; Application to the Hydrated Electron
by: Gao, Ruiqi, et al.
Published: (2024)
by: Gao, Ruiqi, et al.
Published: (2024)
Elucidation of Droplet Formation Mechanisms by Vibrating Mesh Atomizers
by: Enrico M.A. Ercolin, et al.
Published: (2025)
by: Enrico M.A. Ercolin, et al.
Published: (2025)
Unraveling Antagonistic Collision-Controlled Reactivity in Energetic Molecular Perovskites with Deep Potential Molecular Dynamics
by: Guo, Ming-Yu, et al.
Published: (2025)
by: Guo, Ming-Yu, et al.
Published: (2025)
Protic Ionic Liquids in Contrast to Aprotic Analogs: Transport Properties and Electrochemical Reactivity
by: Masayoshi Watanabe, et al.
Published: (2026)
by: Masayoshi Watanabe, et al.
Published: (2026)
Enhancing Composite Toughness Through Hierarchical Interphase Formation (Adv. Sci. 6/2024)
by: Sumit Gupta, et al.
Published: (2024)
by: Sumit Gupta, et al.
Published: (2024)
Evaluating dispersion models for ab initio simulation of G-I and G-II molten fluoride salts
by: Banerjee, Shubhojit, et al.
Published: (2026)
by: Banerjee, Shubhojit, et al.
Published: (2026)
\textit{Ab Initio} Adiabatic Potential Energy Surfaces and Non-adiabatic Couplings for O$_3$: Construction of Four State Diabatic Hamiltonian
by: Guchait, Avik, et al.
Published: (2026)
by: Guchait, Avik, et al.
Published: (2026)
Impact of Electron-Withdrawing Groups on Ion Transport and Structure in Lithium Borate Ionic Liquids
by: Koverga, Volodymyr, et al.
Published: (2023)
by: Koverga, Volodymyr, et al.
Published: (2023)
Simulating Exciton Transport with Complex Absorbing Potentials
by: Bazile, Dimitri, et al.
Published: (2026)
by: Bazile, Dimitri, et al.
Published: (2026)
A Fast, Accurate, and Reactive Equivariant Foundation Potential
by: Ko, Tsz Wai, et al.
Published: (2025)
by: Ko, Tsz Wai, et al.
Published: (2025)
Outlier-Detection for Reactive Machine Learned Potential Energy Surfaces
by: Vazquez-Salazar, Luis Itza, et al.
Published: (2024)
by: Vazquez-Salazar, Luis Itza, et al.
Published: (2024)
Ion Transport through Short Nanopores Modulated by Charged Exterior Surfaces
by: Ma, Long, et al.
Published: (2024)
by: Ma, Long, et al.
Published: (2024)
Full-Dimensional Reactive Potential Energy Surfaces for OCS$^+$ $\rightarrow$ CO+S$^+$ Dissociation: Ground and Excited States
by: Yin, Cangtao, et al.
Published: (2026)
by: Yin, Cangtao, et al.
Published: (2026)
Reactive Chemistry at Unrestricted Coupled Cluster Level: High-throughput Calculations for Training Machine Learning Potentials
by: Allen, Alice E. A., et al.
Published: (2025)
by: Allen, Alice E. A., et al.
Published: (2025)
Elucidating the Nature of $π$-hydrogen Bonding in Liquid Water and Ammonia
by: Brezina, Krystof, et al.
Published: (2024)
by: Brezina, Krystof, et al.
Published: (2024)
Revealing Hydroxide Ion Transport Mechanisms in Commercial Anion-Exchange Membranes at Nano-Scale from Machine-learned Interatomic Potential Simulations
by: Hänseroth, Jonas, et al.
Published: (2026)
by: Hänseroth, Jonas, et al.
Published: (2026)
A Pre-trained Deep Potential Model for Sulfide Solid Electrolytes with Broad Coverage and High Accuracy
by: Wang, Ruoyu, et al.
Published: (2024)
by: Wang, Ruoyu, et al.
Published: (2024)
Elucidating Au-C Bonding via Laser Spectroscopy of Gold Monocarbide
by: Weldon, Rory M., et al.
Published: (2026)
by: Weldon, Rory M., et al.
Published: (2026)
NMRTrans: Structure Elucidation from Experimental NMR Spectra via Set Transformers
by: Yang, Liujia, et al.
Published: (2026)
by: Yang, Liujia, et al.
Published: (2026)
Theoretical Study of Reactivity Indices and Rough Potential Energy Curves for the Dissociation of 59 Fullerendiols in Gas-Phase and in Aqueous Solution with an Implicit Solvent Model
by: Etindele, Anne Justine, et al.
Published: (2024)
by: Etindele, Anne Justine, et al.
Published: (2024)
Elucidating Norrish Type-I reactive pathways by ultrafast X-ray absorption spectroscopy
by: Graßl, Martin, et al.
Published: (2026)
by: Graßl, Martin, et al.
Published: (2026)
Elucidating contact electrification mechanism of water
by: Artemov, Vasily, et al.
Published: (2022)
by: Artemov, Vasily, et al.
Published: (2022)
Elucidating the role of electron transfer in the photoluminescence of $\mathrm{MoS_{2}}$ quantum dots synthesized by fs-pulse ablation
by: Sahoo, Anubhab, et al.
Published: (2024)
by: Sahoo, Anubhab, et al.
Published: (2024)
Scalable Reactive Atomistic Dynamics with GAIA
by: Song, Suhwan, et al.
Published: (2025)
by: Song, Suhwan, et al.
Published: (2025)
HORM: A Large Scale Molecular Hessian Database for Optimizing Reactive Machine Learning Interatomic Potentials
by: Cui, Taoyong, et al.
Published: (2025)
by: Cui, Taoyong, et al.
Published: (2025)
Stiefel Flow Matching for Moment-Constrained Structure Elucidation
by: Cheng, Austin, et al.
Published: (2024)
by: Cheng, Austin, et al.
Published: (2024)
Elucidating the mechanism of helium evaporation from liquid water
by: Polley, Kritanjan, et al.
Published: (2024)
by: Polley, Kritanjan, et al.
Published: (2024)
Exchange-Correlation Potentials and Energy Densities through Orbital Averaging and Aufbau Integration
by: Khanna, Vaibhav, et al.
Published: (2025)
by: Khanna, Vaibhav, et al.
Published: (2025)
Cooperative and Inhibitory Ion Transport in Functionalized Angstrom-Scale Two-Dimensional Channels
by: Wang, Mingzhan, et al.
Published: (2024)
by: Wang, Mingzhan, et al.
Published: (2024)
The Role of Interfaces and Charge for Chemical Reactivity in Microdroplets
by: LaCour, R. Allen, et al.
Published: (2024)
by: LaCour, R. Allen, et al.
Published: (2024)
Continuous Local Symmetry: Connection to Reactivity and Recognition
by: Lai, Duc Anh, et al.
Published: (2026)
by: Lai, Duc Anh, et al.
Published: (2026)
The Exact Exchange-Correlation Potential in Time-Dependent Density Functional Theory: Choreographing Electrons with Steps and Peaks
by: Dar, Davood, et al.
Published: (2022)
by: Dar, Davood, et al.
Published: (2022)
Chemical Potentials and the One-Electron Hamiltonian of the Second-Order Perturbation Theory from the Functional Derivative Approach
by: Li, Jiachen, et al.
Published: (2024)
by: Li, Jiachen, et al.
Published: (2024)
NMR-Solver: Automated Structure Elucidation via Large-Scale Spectral Matching and Physics-Guided Fragment Optimization
by: Jin, Yongqi, et al.
Published: (2025)
by: Jin, Yongqi, et al.
Published: (2025)
Utilization of Reactive Nitrogen Compounds for Nitrogen Circular Economy
by: Tatsuo Kimura
Published: (2024)
by: Tatsuo Kimura
Published: (2024)
Similar Items
-
Deep Learning Interatomic Potential Connects Molecular Structural Ordering to Macroscale Properties of Polyacrylonitrile (PAN) Polymer
by: Chahal, Rajni, et al.
Published: (2024) -
Liquid-Vapor Phase Equilibrium in Molten Aluminum Chloride (AlCl3) Enabled by Machine Learning Interatomic Potentials
by: Chahal, Rajni, et al.
Published: (2024) -
Uncertainty and Exploration of Deep Learning-based Atomistic Models for Screening Molten Salt Properties and Compositions
by: Lam, Stephen T., et al.
Published: (2024) -
Cross-scale Modeling of Polymer Topology Impact on Extrudability through Molecular Dynamics and Computational Fluid Dynamics
by: Gao, Yawei, et al.
Published: (2025) -
Elucidating Ion Capture and Transport Mechanisms of Preyssler Anions in Aqueous Solutions Using Biased MACE-Accelerated MD Simulations
by: Adewuyi, Quadri O., et al.
Published: (2025)