An Efficient Approach for Calculating Free Energy in Molecular Dynamics: Demineralization of Hydroxyapatite as a Case Study
Fuente:
arXiv
Saved in:
| Main Authors: | Tavakol, Mahdi, Tan, Jin-Chong, Korsunsky, Alexander M. |
|---|---|
| Format: | Preprint |
| Published: |
2026
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
Uncovering the role of ionic doping in hydroxyapatite: The building blocks of tooth enamel and bones
by: Tavakol, Mahdi, et al.
Published: (2026)
by: Tavakol, Mahdi, et al.
Published: (2026)
Understanding How Synthetic Impurities Affect Glyphosate Solubility and Crystal Growth Using Free Energy Calculations and Molecular Dynamics Simulations
by: Castro, Alejandro, et al.
Published: (2025)
by: Castro, Alejandro, et al.
Published: (2025)
Accurate and Efficient Phonon Calculations in Molecular Crystals via Minimal Molecular Displacements
by: Soprani, Lorenzo, et al.
Published: (2025)
by: Soprani, Lorenzo, et al.
Published: (2025)
Surface Binding Energies for Amorphous Plagioclase Feldspar Calculated using Molecular Dynamics
by: Ricketts, Amanda, et al.
Published: (2025)
by: Ricketts, Amanda, et al.
Published: (2025)
Automated Prediction of Thermodynamic Properties via Bayesian Free-Energy Reconstruction from Molecular Dynamics
by: Spirande, Ekaterina, et al.
Published: (2025)
by: Spirande, Ekaterina, et al.
Published: (2025)
A Molecular Dynamics Study of Laser-Excited Gold
by: Molina, J. M., et al.
Published: (2021)
by: Molina, J. M., et al.
Published: (2021)
A Comparative Study of Molecular Dynamics Approaches for Simulating Ionic Conductivity in Solid Lithium Electrolytes
by: Kabakibo, Dounia Shaaban, et al.
Published: (2026)
by: Kabakibo, Dounia Shaaban, et al.
Published: (2026)
Ce(III) Ions in Hydroxyapatite: Nanoscale Environment Investigation
by: Sadovnikova, M. A., et al.
Published: (2025)
by: Sadovnikova, M. A., et al.
Published: (2025)
Energy-Specific Bethe-Salpeter Equation Implementation for Efficient Optical Spectrum Calculations
by: Hillenbrand, Christopher, et al.
Published: (2024)
by: Hillenbrand, Christopher, et al.
Published: (2024)
CatTSunami: Accelerating Transition State Energy Calculations with Pre-trained Graph Neural Networks
by: Wander, Brook, et al.
Published: (2024)
by: Wander, Brook, et al.
Published: (2024)
Molecular Dynamics Study of Irradiation-Induced Defect and Dislocation Evolution in Strained Nickel
by: Wilczynski, Maciej, et al.
Published: (2025)
by: Wilczynski, Maciej, et al.
Published: (2025)
Dynamical Data for More Efficient and Generalizable Learning: A Case Study in Disordered Elastic Networks
by: Salman, Salman N., et al.
Published: (2025)
by: Salman, Salman N., et al.
Published: (2025)
Accurate Excitation Energies of Point Defects from Fast Particle-Particle Random Approximation Calculations
by: Li, Jiachen, et al.
Published: (2024)
by: Li, Jiachen, et al.
Published: (2024)
An Embedding Cluster Approach for Accurate Electronic Structure Calculations of (229)Th:CaF2
by: Nalikowski, Kamil, et al.
Published: (2024)
by: Nalikowski, Kamil, et al.
Published: (2024)
Melting Behavior and Phase Stability of CaO from Neural Network Potentials: a Molecular Dynamics Study
by: Menescardi, Francesca, et al.
Published: (2026)
by: Menescardi, Francesca, et al.
Published: (2026)
Interfacial Properties of Composites Based on h-BN and c-BN in Function of Temperature: a Molecular Dynamics Study
by: Parra, Pedro A., et al.
Published: (2024)
by: Parra, Pedro A., et al.
Published: (2024)
Size-Dependent Power Laws for Edge Dislocations in Nickel Superalloys: A Molecular Dynamics Study
by: Mistry, Divyeshkumar A., et al.
Published: (2025)
by: Mistry, Divyeshkumar A., et al.
Published: (2025)
Thermally Activated Plasticity in Single-Crystal Titanium: A Molecular Dynamics Study of Nanoscale Deformation
by: Markovic, G., et al.
Published: (2025)
by: Markovic, G., et al.
Published: (2025)
Wavefunction-Free Approach for Predicting Nonlinear Responses in Weyl Semimetals
by: Yahyavi, Mohammad, et al.
Published: (2025)
by: Yahyavi, Mohammad, et al.
Published: (2025)
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)
Plasmonic- and Electronic-Enhancement-Free Coherent Raman Detection of Ångström-Scale Molecular Layers at Metal Interfaces
by: Sugimoto, Toshiki, et al.
Published: (2026)
by: Sugimoto, Toshiki, et al.
Published: (2026)
Molecular Dynamics Simulations of Collision Cascades in Niobium: Comparing Interatomic Potentials
by: Mondal, S., et al.
Published: (2025)
by: Mondal, S., et al.
Published: (2025)
Polarization Dynamics in Ferroelectrics: Insights Enabled by Machine Learning Molecular Dynamics
by: Bai, Dongyu, et al.
Published: (2026)
by: Bai, Dongyu, et al.
Published: (2026)
Nonlinear Dynamics in the Formation of Molecular Polariton Condensates
by: Kumar, Evan J, et al.
Published: (2025)
by: Kumar, Evan J, et al.
Published: (2025)
Fracture Properties of Green Nano Fibrous Network with Random and Aligned Fibre Distribution: A Hierarchical Molecular Dynamics and Peridynamics Approach
by: Izadi, Razie, et al.
Published: (2026)
by: Izadi, Razie, et al.
Published: (2026)
Single-exposure elemental differentiation and texture-sensitive phase-retrieval imaging with a neutron counting micro-channel plate detector
by: Arhatari, Benedicta D., et al.
Published: (2023)
by: Arhatari, Benedicta D., et al.
Published: (2023)
Extending SLUSCHI for Automated Diffusion Calculations
by: Hong, Qi-Jun, et al.
Published: (2025)
by: Hong, Qi-Jun, et al.
Published: (2025)
Electronic Structure, mass fluctuation, and Localized Bond Properties of two-dimensional double-layer transition metal chalcogenide MX$_2$ (M = Mo, W; X = S, Se, Te) Calculated Based on Density Functional Theory and BBC model
by: Tan, Yaorui, et al.
Published: (2024)
by: Tan, Yaorui, et al.
Published: (2024)
Shadow Molecular Dynamics for a Charge-Potential Equilibration Model
by: Stanton, Robert, et al.
Published: (2025)
by: Stanton, Robert, et al.
Published: (2025)
Force-Free Molecular Dynamics Through Autoregressive Equivariant Networks
by: Thiemann, Fabian L., et al.
Published: (2025)
by: Thiemann, Fabian L., et al.
Published: (2025)
Size-Dependent Tensile Behavior and Dislocation Dynamics in Cu and Ag Nanowires: A Molecular Dynamics Study
by: Hu, Xiaorui, et al.
Published: (2025)
by: Hu, Xiaorui, et al.
Published: (2025)
Toward Sustainable Polymer Design: A Molecular Dynamics-Informed Machine Learning Approach for Vitrimers
by: Zheng, Yiwen, et al.
Published: (2025)
by: Zheng, Yiwen, et al.
Published: (2025)
Combining the Maximum Overlap Method with Multiwavelets for Core-Ionisation Energy Calculations
by: Göllmann, Niklas, et al.
Published: (2025)
by: Göllmann, Niklas, et al.
Published: (2025)
A Molecular Dynamics Study of Mechanical Properties of Vertically Stacked Silicene/MoS2 van der Waals Heterostructure
by: Kar, Bishwajit, et al.
Published: (2024)
by: Kar, Bishwajit, et al.
Published: (2024)
AI-Guided Quantum Material Simulator for Education. Case Example: The Neuromorphic Materials Calculator 2025
by: Barrionuevo, Santiago D., et al.
Published: (2025)
by: Barrionuevo, Santiago D., et al.
Published: (2025)
Extracting Rates and Activation Free Energies of Martensitic Transitions Using Nanomechanical Force Statistics: Theory, Models, and Analysis
by: Maitra, Arijit, et al.
Published: (2024)
by: Maitra, Arijit, et al.
Published: (2024)
How Can Machine Learning Accelerate CALPHAD Free Energy Modeling?
by: Shen, Chen, et al.
Published: (2026)
by: Shen, Chen, et al.
Published: (2026)
Diffraction Stress Factors Calculated Using a Maximum Entropy Method
by: Krause, Maximilian, et al.
Published: (2025)
by: Krause, Maximilian, et al.
Published: (2025)
Molecular Dynamics Study of Liquid Condensation on Nano-structured Sinusoidal Hybrid Wetting Surfaces
by: Mehereen, Taskin, et al.
Published: (2024)
by: Mehereen, Taskin, et al.
Published: (2024)
Generative Multi-Objective Bayesian Optimization with Scalable Batch Evaluations for Sample-Efficient De Novo Molecular Design
by: Muthyala, Madhav R., et al.
Published: (2025)
by: Muthyala, Madhav R., et al.
Published: (2025)
Similar Items
-
Uncovering the role of ionic doping in hydroxyapatite: The building blocks of tooth enamel and bones
by: Tavakol, Mahdi, et al.
Published: (2026) -
Understanding How Synthetic Impurities Affect Glyphosate Solubility and Crystal Growth Using Free Energy Calculations and Molecular Dynamics Simulations
by: Castro, Alejandro, et al.
Published: (2025) -
Accurate and Efficient Phonon Calculations in Molecular Crystals via Minimal Molecular Displacements
by: Soprani, Lorenzo, et al.
Published: (2025) -
Surface Binding Energies for Amorphous Plagioclase Feldspar Calculated using Molecular Dynamics
by: Ricketts, Amanda, et al.
Published: (2025) -
Automated Prediction of Thermodynamic Properties via Bayesian Free-Energy Reconstruction from Molecular Dynamics
by: Spirande, Ekaterina, et al.
Published: (2025)