Suitability of ReaxFF potential for MD modelling of lithium across low and high temperatures
Fuente:
arXiv
Saved in:
| Main Authors: | Krstic, Predrag S., Dwivedi, Swarit, van Duin, Adri C. T., Koel, Bruce E. |
|---|---|
| Format: | Preprint |
| Published: |
2025
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
Third-Body Stabilization of Supercritical CO2 in CO Oxidation: Development and Application of a ReaxFF Force Field for the CO/O/CO2 System
by: Chowdhury, Emdadul Haque, et al.
Published: (2025)
by: Chowdhury, Emdadul Haque, et al.
Published: (2025)
ReaxFF Simulations of Self-Assembled Monolayers On Silver Surfaces and Nanocrystals
by: Lahouari, Adam, et al.
Published: (2023)
by: Lahouari, Adam, et al.
Published: (2023)
Impact of Ethanol and Methanol on NOx Emissions in Ammonia-Methane Combustion: ReaxFF Simulations and ML-Based Extrapolation
by: Shateri, Amirali, et al.
Published: (2025)
by: Shateri, Amirali, et al.
Published: (2025)
Development of an eReaxFF Force Field for BZY20 Solid Oxide Electrocatalysis
by: Hossain, Md Jamil, et al.
Published: (2023)
by: Hossain, Md Jamil, et al.
Published: (2023)
Surface segregation of liquid metal plasma-facing component alloys: A ReaxFF investigation
by: Munshi, Md Adnan Mahathir, et al.
Published: (2026)
by: Munshi, Md Adnan Mahathir, et al.
Published: (2026)
Development and Application of a ReaxFF Reactive Force Field for Ni-Doped MoS$_2$
by: Mohammadtabar, Karen, et al.
Published: (2023)
by: Mohammadtabar, Karen, et al.
Published: (2023)
Effects of size of an oxide layer on the surface properties of lithium irradiated by deuterium plasma
by: Krstic, P. S., et al.
Published: (2024)
by: Krstic, P. S., et al.
Published: (2024)
A ReaxFF-based thermomechanical analysis of N-carbophenes: phase-change, thermal expansion, and high temperature synthesis pathway
by: Junkermeier, Chad E., et al.
Published: (2026)
by: Junkermeier, Chad E., et al.
Published: (2026)
A Reactive Force Field Approach to Modeling Corrosion of NiCr Alloys in Molten FLiNaK Salts
by: Arkoub, Hamdy, et al.
Published: (2023)
by: Arkoub, Hamdy, et al.
Published: (2023)
Experimental and ReaxFF‐MD Insights Into the Suppression Mechanism of Melamine Cyanurate on Aluminum Dust Explosion
by: Xiaoye Geng, et al.
Published: (2026)
by: Xiaoye Geng, et al.
Published: (2026)
A ReaxFF Potential for Modeling Organic Matter Degradation with Oxybromine Oxidants
by: Jaewoong Hur, et al.
Published: (2024)
by: Jaewoong Hur, et al.
Published: (2024)
Suitability of available interatomic potentials for Sn to model its 2D allotropes
by: Maździarz, Marcin
Published: (2024)
by: Maździarz, Marcin
Published: (2024)
GridFF: Efficient Simulation of Organic Molecules on Rigid Substrates
by: Mal, Indranil, et al.
Published: (2025)
by: Mal, Indranil, et al.
Published: (2025)
Enhancing ReaxFF for Molecular Dynamics Simulations of Lithium-Ion Batteries: An interactive reparameterization protocol
by: De Angelis, Paolo, et al.
Published: (2023)
by: De Angelis, Paolo, et al.
Published: (2023)
A molecular dynamics simulation of the abrupt changes in the thermodynamic properties of water after formation of nano-bubbles / nano-cavities induced by passage of charged particles
by: Abolfath, Ramin, et al.
Published: (2024)
by: Abolfath, Ramin, et al.
Published: (2024)
A million cycles in a day: enabling high-throughput computing of lithium-ion battery degradation with physics-based models
by: Li, Ruihe, et al.
Published: (2023)
by: Li, Ruihe, et al.
Published: (2023)
Reaction dynamics of lithium-mediated electrolyte decomposition using machine learning potentials
by: Kundu, Sohang, et al.
Published: (2025)
by: Kundu, Sohang, et al.
Published: (2025)
Implementing Reactivity in Molecular Dynamics Simulations with Harmonic Force Fields
by: Winetrout, Jordan J., et al.
Published: (2021)
by: Winetrout, Jordan J., et al.
Published: (2021)
Multi‐Stage Decomposition Mechanism of Polycarbosilane During Pyrolysis by a ReaxFF Molecular Dynamics Study
by: Pengfei Zhang, et al.
Published: (2026)
by: Pengfei Zhang, et al.
Published: (2026)
AceFF: A State-of-the-Art Machine Learning Potential for Small Molecules
by: Farr, Stephen E., et al.
Published: (2026)
by: Farr, Stephen E., et al.
Published: (2026)
Basic requirements for potential differences across solid--fluid interfaces
by: Fertig, David, et al.
Published: (2025)
by: Fertig, David, et al.
Published: (2025)
The Anti‐Friction Mechanism of Si‐ DLC Films by Water Molecules: A ReaxFF Molecular Dynamics Study
by: Faye Feng, et al.
Published: (2026)
by: Faye Feng, et al.
Published: (2026)
INN-FF: A Scalable and Efficient Machine Learning Potential for Molecular Dynamics
by: Mehereen, Taskin, et al.
Published: (2025)
by: Mehereen, Taskin, et al.
Published: (2025)
Stress-driven whisker formation in lithium metal batteries
by: Werres, Martin, et al.
Published: (2025)
by: Werres, Martin, et al.
Published: (2025)
Ground and low-lying excited state potential energy surfaces of diiodomethane in four dimensions
by: Ding, Yijue
Published: (2025)
by: Ding, Yijue
Published: (2025)
The first application of high-order Virial equation of state and ab initio multi-body potentials in modeling supercritical oxidation in jet-stirred reactors
by: Wang, Mingrui, et al.
Published: (2024)
by: Wang, Mingrui, et al.
Published: (2024)
Accurate potential energy curve for helium dimer retrieved from viscosity coefficient data at very low temperatures
by: Costa, Éderson D'M., et al.
Published: (2016)
by: Costa, Éderson D'M., et al.
Published: (2016)
Imaging scattering resonances in low-energy inelastic ND$_3$-H$_2$ collisions
by: Kuijpers, Stach E. J., et al.
Published: (2025)
by: Kuijpers, Stach E. J., et al.
Published: (2025)
Selective leaching and recovery of lithium ions from lithium slag with low lithium content
by: Yun Li, et al.
Published: (2025)
by: Yun Li, et al.
Published: (2025)
Electron thermalization length in solid para-hydrogen at low-temperature
by: Borghesani, A. F., et al.
Published: (2023)
by: Borghesani, A. F., et al.
Published: (2023)
$[C_{2}mim][CH_{3}SO_{3}]$ -- A Suitable New Heat Transfer Fluid? Part 2: Thermophysical Properties of Its Mixtures with Water
by: Bioucas, Francisco E. B., et al.
Published: (2024)
by: Bioucas, Francisco E. B., et al.
Published: (2024)
Multi-fidelity learning for interatomic potentials: Low-level forces and high-level energies are all you need
by: Messerly, Mitchell, et al.
Published: (2025)
by: Messerly, Mitchell, et al.
Published: (2025)
Machine learning models for atom-diatom reactions across isotopologues
by: Julian, Daniel, et al.
Published: (2024)
by: Julian, Daniel, et al.
Published: (2024)
Super high capacity of silicon carbon anode over 6500 mAh g-1 for lithium battery
by: Lin, Shisheng, et al.
Published: (2025)
by: Lin, Shisheng, et al.
Published: (2025)
Hybrid physics-based and data-driven modeling with calibrated uncertainty for lithium-ion battery degradation diagnosis and prognosis
by: Lin, Jing, et al.
Published: (2021)
by: Lin, Jing, et al.
Published: (2021)
Efficient interpolation of molecular properties across chemical compound space with low-dimensional descriptors
by: Mao, Yun-Wen, et al.
Published: (2023)
by: Mao, Yun-Wen, et al.
Published: (2023)
Depth-resolved measurement of solvation entropy, interfacial transport and charge-transfer kinetics of practical lithium-ion batteries
by: Chalise, Divya, et al.
Published: (2024)
by: Chalise, Divya, et al.
Published: (2024)
Superhydrogenation of indene at low temperatures
by: Haid, S., et al.
Published: (2025)
by: Haid, S., et al.
Published: (2025)
MXene triggers high toughness, high strength and low hysteresis hydrogels for printed artificial tissue
by: Zhao, Chendong, et al.
Published: (2025)
by: Zhao, Chendong, et al.
Published: (2025)
Free energy profiles for chemical reactions in solution from high-dimensional neural network potentials: The case of the Strecker synthesis
by: Tokita, Alea Miako, et al.
Published: (2025)
by: Tokita, Alea Miako, et al.
Published: (2025)
Similar Items
-
Third-Body Stabilization of Supercritical CO2 in CO Oxidation: Development and Application of a ReaxFF Force Field for the CO/O/CO2 System
by: Chowdhury, Emdadul Haque, et al.
Published: (2025) -
ReaxFF Simulations of Self-Assembled Monolayers On Silver Surfaces and Nanocrystals
by: Lahouari, Adam, et al.
Published: (2023) -
Impact of Ethanol and Methanol on NOx Emissions in Ammonia-Methane Combustion: ReaxFF Simulations and ML-Based Extrapolation
by: Shateri, Amirali, et al.
Published: (2025) -
Development of an eReaxFF Force Field for BZY20 Solid Oxide Electrocatalysis
by: Hossain, Md Jamil, et al.
Published: (2023) -
Surface segregation of liquid metal plasma-facing component alloys: A ReaxFF investigation
by: Munshi, Md Adnan Mahathir, et al.
Published: (2026)