Molecular Dynamics Simulations of $γ$-Belite(010)-Water Interfaces with High-Dimensional Neural Network Potentials
Fuente:
arXiv
Guardado en:
| Autores principales: | Prus, Bernadeta, Behler, Jörg |
|---|---|
| Formato: | Preprint |
| Publicado: |
2025
|
| Materias: | |
| Acceso en línea: | |
| Etiquetas: |
Agregar Etiqueta
Sin Etiquetas, Sea el primero en etiquetar este registro!
|
Ejemplares similares
Molecular Dynamics Simulations of γ‐Belite(010)–Water Interfaces With High‐Dimensional Neural Network Potentials
por: Bernadeta Prus, et al.
Publicado: (2026)
por: Bernadeta Prus, et al.
Publicado: (2026)
Insights into the Structure and Dynamics of Water at Co$_3$O$_4$(001) Using a High-Dimensional Neural Network Potential
por: Omranpour, Amir, et al.
Publicado: (2025)
por: Omranpour, Amir, et al.
Publicado: (2025)
Atomistic Simulations of Oxide-Water Interfaces using Machine Learning Potentials
por: Elsner, Jan, et al.
Publicado: (2025)
por: Elsner, Jan, et al.
Publicado: (2025)
Machine Learning Potentials for Heterogeneous Catalysis
por: Omranpour, Amir, et al.
Publicado: (2024)
por: Omranpour, Amir, et al.
Publicado: (2024)
Computing Solvation Shell Dynamics and Energetics in Electron Transfer Reactions via Molecular Dynamics Simulations
por: Wang, Zhenyu, et al.
Publicado: (2025)
por: Wang, Zhenyu, et al.
Publicado: (2025)
A High-Dimensional Neural Network Potential for Co$_3$O$_4$
por: Omranpour, Amir, et al.
Publicado: (2024)
por: Omranpour, Amir, et al.
Publicado: (2024)
Transferable Water Potentials Using Equivariant Neural Networks
por: Maxson, Tristan, et al.
Publicado: (2024)
por: Maxson, Tristan, et al.
Publicado: (2024)
Constant-Potential Machine Learning Molecular Dynamics Simulations Reveal Potential-Regulated Cu Cluster Formation on MoS$_{2}$
por: Zhou, Jingwen, et al.
Publicado: (2024)
por: Zhou, Jingwen, et al.
Publicado: (2024)
A Simple Iterative Approach for Constant Chemical Potential Simulations at Interfaces
por: Soyemi, Ademola, et al.
Publicado: (2025)
por: Soyemi, Ademola, et al.
Publicado: (2025)
Machine-Learning-Accelerated Surface Exploration of Reconstructed BiVO$_{4}$(010) and Characterization of Their Aqueous Interfaces
por: Lee, Yonghyuk, et al.
Publicado: (2024)
por: Lee, Yonghyuk, et al.
Publicado: (2024)
Electrochemical Interfaces at Constant Potential: Data-Efficient Transfer Learning for Machine-Learning-Based Molecular Dynamics
por: Bianchi, Michele Giovanni, et al.
Publicado: (2025)
por: Bianchi, Michele Giovanni, et al.
Publicado: (2025)
Macro-Dipole-Constrainted Learning of Atomic Charges for Accurate Electrostatic Potentials at Electrochemical Interfaces
por: Yang, Jing, et al.
Publicado: (2025)
por: Yang, Jing, et al.
Publicado: (2025)
Ab initio thermodynamics of liquid and solid water
por: Cheng, Bingqing, et al.
Publicado: (2018)
por: Cheng, Bingqing, et al.
Publicado: (2018)
Dynamic Training Enhances Machine Learning Potentials for Long-Lasting Molecular Dynamics
por: Žugec, Ivan, et al.
Publicado: (2025)
por: Žugec, Ivan, et al.
Publicado: (2025)
Shadow Molecular Dynamics for a Charge-Potential Equilibration Model
por: Stanton, Robert, et al.
Publicado: (2025)
por: Stanton, Robert, et al.
Publicado: (2025)
Unraveling Antagonistic Collision-Controlled Reactivity in Energetic Molecular Perovskites with Deep Potential Molecular Dynamics
por: Guo, Ming-Yu, et al.
Publicado: (2025)
por: Guo, Ming-Yu, et al.
Publicado: (2025)
Developing a Neural Network Machine Learning Interatomic Potential for Molecular Dynamics Simulations of La-Si-P Systems
por: Tang, Ling, et al.
Publicado: (2025)
por: Tang, Ling, et al.
Publicado: (2025)
INN-FF: A Scalable and Efficient Machine Learning Potential for Molecular Dynamics
por: Mehereen, Taskin, et al.
Publicado: (2025)
por: Mehereen, Taskin, et al.
Publicado: (2025)
Recurrent Neural Networks for Prediction of Electronic Excitation Dynamics
por: Shapera, Ethan P., et al.
Publicado: (2024)
por: Shapera, Ethan P., et al.
Publicado: (2024)
SEAMM: A Simulation Environment for Atomistic and Molecular Modeling
por: Saxe, Paul, et al.
Publicado: (2025)
por: Saxe, Paul, et al.
Publicado: (2025)
Understanding How Synthetic Impurities Affect Glyphosate Solubility and Crystal Growth Using Free Energy Calculations and Molecular Dynamics Simulations
por: Castro, Alejandro, et al.
Publicado: (2025)
por: Castro, Alejandro, et al.
Publicado: (2025)
Implementing Reactivity in Molecular Dynamics Simulations with Harmonic Force Fields
por: Winetrout, Jordan J., et al.
Publicado: (2021)
por: Winetrout, Jordan J., et al.
Publicado: (2021)
Chemical Compositions of Soot Samples in Gold Electrode Capacitors: Molecular Simulations
por: Chaban, Vitaly V., et al.
Publicado: (2024)
por: Chaban, Vitaly V., et al.
Publicado: (2024)
Machine Learning and Molecular Simulations Reveal Mechanisms of ZIFs Polymorph Selection
por: Méndez, Emilio, et al.
Publicado: (2026)
por: Méndez, Emilio, et al.
Publicado: (2026)
Coexistence of Two Types of Liquid Structures at Platinum-Water Interfaces
por: Li, Yitong, et al.
Publicado: (2025)
por: Li, Yitong, et al.
Publicado: (2025)
Molecular Dynamics Simulations of Nanoscale Friction on Illite Clay: Effects of Solvent Salt Ions and Electric Double Layer
por: Li, Ge, et al.
Publicado: (2025)
por: Li, Ge, et al.
Publicado: (2025)
Perspective: Atomistic Simulations of Water and Aqueous Systems with Machine Learning Potentials
por: Omranpour, Amir, et al.
Publicado: (2024)
por: Omranpour, Amir, et al.
Publicado: (2024)
Microscopic Structure and Dynamics of Interfacial Water at Fluorinated vs Nonfluorinated Surfaces -- Insights from Ab-Initio Simulations and IR Spectroscopy
por: Becker, Maximilian R., et al.
Publicado: (2026)
por: Becker, Maximilian R., et al.
Publicado: (2026)
On the Hidden Transient Interphase in Metal Anodes: Dynamic Precipitation Controls Electrochemical Interfaces in Batteries
por: Fuller, Stephen T., et al.
Publicado: (2024)
por: Fuller, Stephen T., et al.
Publicado: (2024)
Computer Simulation of the Growth of a Metal-Organic Framework Proto-crystal at Constant Chemical Potential
por: Gargari, Sahar Andarzi, et al.
Publicado: (2025)
por: Gargari, Sahar Andarzi, et al.
Publicado: (2025)
Molecular-Resolution Imaging of Ice Crystallized from Liquid Water
por: Du, Jingshan S., et al.
Publicado: (2024)
por: Du, Jingshan S., et al.
Publicado: (2024)
Fragment-Constrained Charge Equilibration for Charge-Aware Machine Learning Potentials at Electrochemical Interfaces
por: Peeketi, Akhil Reddy, et al.
Publicado: (2026)
por: Peeketi, Akhil Reddy, et al.
Publicado: (2026)
A Computational Study of Organic Molecular Crystals for Photocatalytic Water Splitting
por: Green, James D., et al.
Publicado: (2026)
por: Green, James D., et al.
Publicado: (2026)
Nonperturbative Simulation of Anharmonic Rattler Dynamics in Type-I Clathrates with Vibrational Dynamical Mean-Field Theory
por: Jasrasaria, Dipti, et al.
Publicado: (2024)
por: Jasrasaria, Dipti, et al.
Publicado: (2024)
Insights into Ionic Diffusion in C-S-H Gel Pore from Molecular Dynamics Simulations: Spatial Distributions, Energy Barriers, and Structural Descriptor
por: Chen, Weiqiang, et al.
Publicado: (2025)
por: Chen, Weiqiang, et al.
Publicado: (2025)
Operando Characterization and Molecular Simulations Reveal the Growth Kinetics of Graphene on Liquid Copper during Chemical Vapor Deposition
por: Rein, Valentina, et al.
Publicado: (2023)
por: Rein, Valentina, et al.
Publicado: (2023)
Computational Analysis of Interface-Driven Spin-Orbit Coupling in Molecular Adsorbates on Transition Metal Dichalcogenides
por: Wang, Zihao, et al.
Publicado: (2025)
por: Wang, Zihao, et al.
Publicado: (2025)
Machine Learned Potential for High-Throughput Phonon Calculations of Metal-Organic Frameworks
por: Elena, Alin Marin, et al.
Publicado: (2024)
por: Elena, Alin Marin, et al.
Publicado: (2024)
Vibrational Spectra of Materials and Molecules from Partially-Adiabatic Elevated-Temperature Centroid Molecular Dynamics
por: Castro, Jorge, et al.
Publicado: (2025)
por: Castro, Jorge, et al.
Publicado: (2025)
Toward Sustainable Polymer Design: A Molecular Dynamics-Informed Machine Learning Approach for Vitrimers
por: Zheng, Yiwen, et al.
Publicado: (2025)
por: Zheng, Yiwen, et al.
Publicado: (2025)
Ejemplares similares
-
Molecular Dynamics Simulations of γ‐Belite(010)–Water Interfaces With High‐Dimensional Neural Network Potentials
por: Bernadeta Prus, et al.
Publicado: (2026) -
Insights into the Structure and Dynamics of Water at Co$_3$O$_4$(001) Using a High-Dimensional Neural Network Potential
por: Omranpour, Amir, et al.
Publicado: (2025) -
Atomistic Simulations of Oxide-Water Interfaces using Machine Learning Potentials
por: Elsner, Jan, et al.
Publicado: (2025) -
Machine Learning Potentials for Heterogeneous Catalysis
por: Omranpour, Amir, et al.
Publicado: (2024) -
Computing Solvation Shell Dynamics and Energetics in Electron Transfer Reactions via Molecular Dynamics Simulations
por: Wang, Zhenyu, et al.
Publicado: (2025)