Estimating Fluid-solid Interfacial Free Energies for Wettabilities: A Review of Molecular Simulation Methods
Fuente:
arXiv
Saved in:
| Main Authors: | Yang, Yafan, Nair, Arun Kumar Narayanan, Sun, Shuyu, Lau, Denvid |
|---|---|
| Format: | Preprint |
| Published: |
2024
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
Resolving Discrepancies in Disjoining Pressure Predictions for Liquid Nanofilms from Molecular Simulations
by: Yang, Yafan, et al.
Published: (2026)
by: Yang, Yafan, et al.
Published: (2026)
Relative Binding Free Energy Estimation of Congeneric Ligands and Macromolecular Mutants with the Alchemical Transfer with Coordinate Swapping Method
by: Gallicchio, Emilio
Published: (2024)
by: Gallicchio, Emilio
Published: (2024)
FreeBird.jl: An Extensible Toolbox for Simulating Interfacial Phase Equilibria
by: Yang, Ray, et al.
Published: (2025)
by: Yang, Ray, et al.
Published: (2025)
Influence of Chemistry and Topography on the Wettability of Copper
by: Lößlein, Sarah Marie, et al.
Published: (2025)
by: Lößlein, Sarah Marie, et al.
Published: (2025)
Limitations of Quantum Hardware for Molecular Energy Estimation Using VQE
by: Carreras, Abel, et al.
Published: (2025)
by: Carreras, Abel, et al.
Published: (2025)
On the Echogenicity of Natural Starch-Based Blood Mimicking Fluids for Contrast Enhanced Ultrasound Imaging: Preliminary In-vitro Experiments
by: Kumar, V. Arun, et al.
Published: (2024)
by: Kumar, V. Arun, et al.
Published: (2024)
Tree Tensor Networks Methods for Efficient Calculation of Molecular Vibrational Spectra
by: Sun, Shuo, et al.
Published: (2025)
by: Sun, Shuo, et al.
Published: (2025)
Cluster Models for Next-Generation, Machine-Learning-Based Energy Functions for Molecular Simulations
by: Wang, JingChun, et al.
Published: (2025)
by: Wang, JingChun, et al.
Published: (2025)
The Importance of Layer-Dependent Molecular Twisting for the Structural Anisotropy of Interfacial Water
by: Fellows, Alexander P., et al.
Published: (2025)
by: Fellows, Alexander P., et al.
Published: (2025)
Modeling Interfacial Electron Transfer using Path Integral Molecular Dynamics
by: Park, Yoonjae, et al.
Published: (2025)
by: Park, Yoonjae, et al.
Published: (2025)
General Quantum Alchemical Free Energy Simulations via Hamiltonian Interpolation
by: Li, Chenghan, et al.
Published: (2024)
by: Li, Chenghan, et al.
Published: (2024)
Estimating Energy Release in Metallized Composite Explosives Using the Taylor Model
by: Loiseau, Jason, et al.
Published: (2025)
by: Loiseau, Jason, et al.
Published: (2025)
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)
Refining Potential Energy Surface through Dynamical Properties via Differentiable Molecular Simulation
by: Han, Bin, et al.
Published: (2024)
by: Han, Bin, et al.
Published: (2024)
Molecular Insights into Yb(III) Speciation in Sulfate-Bearing Hydrothermal Fluids from X-ray Absorption Spectra Informed by ab initio Molecular Dynamics
by: Zhao, Xiaodong, et al.
Published: (2025)
by: Zhao, Xiaodong, et al.
Published: (2025)
Thermodynamically Informed Multimodal Learning of High-Dimensional Free Energy Models in Molecular Coarse Graining
by: Duschatko, Blake R., et al.
Published: (2024)
by: Duschatko, Blake R., et al.
Published: (2024)
Kinetics of Barrier Crossing Events from Temperature Accelerated Sliced Sampling Simulations
by: Saurav, Sameer, et al.
Published: (2025)
by: Saurav, Sameer, et al.
Published: (2025)
Predicting Solvation Free Energies of Molecules and Ions via First-Principles and Machine-Learning Molecular Dynamics
by: Yu, Junting, et al.
Published: (2026)
by: Yu, Junting, et al.
Published: (2026)
Electron Attachment Induced Shape Resonances in AT Base Pairs
by: Arora, Sneha, et al.
Published: (2026)
by: Arora, Sneha, et al.
Published: (2026)
Speeding-up Hybrid Functional based Ab Initio Molecular Dynamics using Multiple Time-stepping and Resonance Free Thermostat
by: Kar, Ritama, et al.
Published: (2023)
by: Kar, Ritama, et al.
Published: (2023)
Enhanced Excitation Energy Transfer under Strong Light-Matter Coupling: Insights from Multi-Scale Molecular Dynamics Simulations
by: Sokolovskii, Ilia, et al.
Published: (2022)
by: Sokolovskii, Ilia, et al.
Published: (2022)
Performing Path Integral Molecular Dynamics Using Artificial Intelligence Enhanced Molecular Simulation Framework
by: Fan, Cheng, et al.
Published: (2025)
by: Fan, Cheng, et al.
Published: (2025)
Predictive Free Energy Simulations Through Hierarchical Distillation of Quantum Hamiltonians
by: Li, Chenghan, et al.
Published: (2025)
by: Li, Chenghan, et al.
Published: (2025)
The Effect of Aqueous Medium on Nucleobase Shape Resonances: Insights from Microsolvation
by: Narayanan, Jishnu, et al.
Published: (2025)
by: Narayanan, Jishnu, et al.
Published: (2025)
Benchmarking mixed quantum-classical dynamics for collective electronic strong coupling
by: Kanakati, Arun Kumar, et al.
Published: (2026)
by: Kanakati, Arun Kumar, et al.
Published: (2026)
Unraveling the Mechanism of Tip-Enhanced Molecular Energy Transfer
by: Coane, Colin, et al.
Published: (2023)
by: Coane, Colin, et al.
Published: (2023)
Impact of Amino Acid Environment on Electron Attachment to DNA: The Role of Zwitterionic Form
by: Gogoi, Ankita, et al.
Published: (2026)
by: Gogoi, Ankita, et al.
Published: (2026)
Mesoscale Molecular Simulations of Fabry-Pérot Vibrational Strong Coupling
by: Li, Tao E.
Published: (2024)
by: Li, Tao E.
Published: (2024)
Explicit, Machine-Learned Two-Body Potentials for Molecular Simulations
by: Chaton, Kham Lek, et al.
Published: (2026)
by: Chaton, Kham Lek, et al.
Published: (2026)
NepoIP/MM: Towards Accurate Biomolecular Simulation with a Machine Learning/Molecular Mechanics Model Incorporating Polarization Effects
by: Song, Ge, et al.
Published: (2025)
by: Song, Ge, et al.
Published: (2025)
CO2 adsorption mechanisms in hydrated silica nanopores: Insights from grand canonical Monte Carlo to classical and ab initio molecular dynamics
by: Shi, Jihong, et al.
Published: (2025)
by: Shi, Jihong, et al.
Published: (2025)
Data-Efficient Multidimensional Free Energy Estimation via Physics-Informed Score Learning
by: Nagel, Daniel, et al.
Published: (2026)
by: Nagel, Daniel, et al.
Published: (2026)
A Low Cost Relativistic Algebraic Diagrammatic Construction Method Based on Cholesky Decomposition and Frozen Natural Spinors for Electronic Ionization, Attachment and Excitation Energy Problem
by: Chakraborty, Sudipta, et al.
Published: (2025)
by: Chakraborty, Sudipta, et al.
Published: (2025)
Pooling Solvent Mixtures for Solvation Free Energy Predictions
by: Leenhouts, Roel J., et al.
Published: (2024)
by: Leenhouts, Roel J., et al.
Published: (2024)
Generalized Path Reweighting and History-Dependent Free Energies
by: van Erp, Titus S., et al.
Published: (2026)
by: van Erp, Titus S., et al.
Published: (2026)
Simulating Attochemistry: Which Dynamics Method to Use?
by: Tran, Thierry, et al.
Published: (2024)
by: Tran, Thierry, et al.
Published: (2024)
MiMiC: A High-Performance Framework for Multiscale Molecular Dynamics Simulations
by: Antalík, Andrej, et al.
Published: (2024)
by: Antalík, Andrej, et al.
Published: (2024)
High-Dimensional Operator Learning for Molecular Density Functional Theory
by: Yang, Jinni, et al.
Published: (2024)
by: Yang, Jinni, et al.
Published: (2024)
i-PI 2.0: A Universal Force Engine for Advanced Molecular Simulations
by: Kapil, Venkat, et al.
Published: (2018)
by: Kapil, Venkat, et al.
Published: (2018)
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)
Similar Items
-
Resolving Discrepancies in Disjoining Pressure Predictions for Liquid Nanofilms from Molecular Simulations
by: Yang, Yafan, et al.
Published: (2026) -
Relative Binding Free Energy Estimation of Congeneric Ligands and Macromolecular Mutants with the Alchemical Transfer with Coordinate Swapping Method
by: Gallicchio, Emilio
Published: (2024) -
FreeBird.jl: An Extensible Toolbox for Simulating Interfacial Phase Equilibria
by: Yang, Ray, et al.
Published: (2025) -
Influence of Chemistry and Topography on the Wettability of Copper
by: Lößlein, Sarah Marie, et al.
Published: (2025) -
Limitations of Quantum Hardware for Molecular Energy Estimation Using VQE
by: Carreras, Abel, et al.
Published: (2025)