Insights into Ionic Diffusion in C-S-H Gel Pore from Molecular Dynamics Simulations: Spatial Distributions, Energy Barriers, and Structural Descriptor
Fuente:
arXiv
Saved in:
| Main Authors: | Chen, Weiqiang, Gong, Kai |
|---|---|
| Format: | Preprint |
| Published: |
2025
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
Gel-Chemistry-Dependent Heavy-Metal Ion Transport and Immobilization in Cementitious Nanopores: A Molecular Dynamics Study
by: Chen, Weiqiang, et al.
Published: (2026)
by: Chen, Weiqiang, et al.
Published: (2026)
Exploring the Electronic and Mechanical Properties of TPDH-Nanotube: Insights from Ab initio and Classical Molecular Dynamics Simulations
by: Quispe, Juan Gomez, et al.
Published: (2024)
by: Quispe, Juan Gomez, et al.
Published: (2024)
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)
Machine Learning Accelerated Descriptor Design for Catalyst Discovery in CO$_2$ to Methanol Conversion
by: Pisal, Prajwal, et al.
Published: (2024)
by: Pisal, Prajwal, et al.
Published: (2024)
Influence of Polymer on Shock-Induced Pore Collapse: Hotspot Criticality through Reactive Molecular Dynamics
by: Macatangay, Jalen, et al.
Published: (2024)
by: Macatangay, Jalen, et al.
Published: (2024)
Multi-GPU RI-HF Energies and Analytic Gradients $-$ Towards High Throughput Ab Initio Molecular Dynamics
by: Stocks, Ryan, et al.
Published: (2024)
by: Stocks, Ryan, et al.
Published: (2024)
Effects of Structural Variations to X-ray Absorption Spectra of g-C$_3$N$_4$: Insights from DFT and TDDFT Simulations
by: Zhang, Jun-Rong, et al.
Published: (2024)
by: Zhang, Jun-Rong, et al.
Published: (2024)
Linear Scaling Calculation of Atomic Forces and Energies with Machine Learning Local Density Matrix
by: Xin, Zaizhou, et al.
Published: (2025)
by: Xin, Zaizhou, 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)
Potential-Barrier Affinity Effect in Solid Systems
by: Xu, Qiang, et al.
Published: (2025)
by: Xu, Qiang, et al.
Published: (2025)
Microscopic Structure and Dynamics of Interfacial Water at Fluorinated vs Nonfluorinated Surfaces -- Insights from Ab-Initio Simulations and IR Spectroscopy
by: Becker, Maximilian R., et al.
Published: (2026)
by: Becker, Maximilian R., et al.
Published: (2026)
Interface-dependent Phase Transitions and Ultrafast Hydrogen Superionic Diffusion of H2O Ice
by: Hou, Pengfei, et al.
Published: (2026)
by: Hou, Pengfei, et al.
Published: (2026)
Computing Solvation Shell Dynamics and Energetics in Electron Transfer Reactions via Molecular Dynamics Simulations
by: Wang, Zhenyu, et al.
Published: (2025)
by: Wang, Zhenyu, et al.
Published: (2025)
Electrochemical Interfaces at Constant Potential: Data-Efficient Transfer Learning for Machine-Learning-Based Molecular Dynamics
by: Bianchi, Michele Giovanni, et al.
Published: (2025)
by: Bianchi, Michele Giovanni, et al.
Published: (2025)
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)
Exceptional Alkaline Methanol Electrooxidation on Bi-modified Pt3M Intermetallics: Kinetic Origins and an OH Binding Energy Descriptor
by: Liang, Lecheng, et al.
Published: (2025)
by: Liang, Lecheng, et al.
Published: (2025)
Proper Orthogonal Descriptors for Multi-element Chemical Systems
by: Nguyen, Ngoc-Cuong
Published: (2022)
by: Nguyen, Ngoc-Cuong
Published: (2022)
Predicting Structural Relaxation in Supercooled Small Molecules via Molecular Dynamics Simulations and Microscopic Theory
by: Phan, Anh D., et al.
Published: (2025)
by: Phan, Anh D., et al.
Published: (2025)
Quantum Many-Body Simulations of Catalytic Metal Surfaces
by: Cao, Changsu, et al.
Published: (2025)
by: Cao, Changsu, et al.
Published: (2025)
Molecular Dynamics Simulations of $γ$-Belite(010)-Water Interfaces with High-Dimensional Neural Network Potentials
by: Prus, Bernadeta, et al.
Published: (2025)
by: Prus, Bernadeta, et al.
Published: (2025)
DeepH-pack: A general-purpose neural network package for deep-learning electronic structure calculations
by: Li, Yang, et al.
Published: (2026)
by: Li, Yang, et al.
Published: (2026)
Hydrated Silicate Ionic Liquids: Ionic Liquids for Silicate Material Synthesis
by: Vandenabeele, Dries, et al.
Published: (2024)
by: Vandenabeele, Dries, et al.
Published: (2024)
Extending Nonlocal Kinetic Energy Density Functionals to Isolated Systems via a Density-Functional-Dependent Kernel
by: Sun, Liang, et al.
Published: (2025)
by: Sun, Liang, et al.
Published: (2025)
Geometric Deep Learning for Molecular Crystal Structure Prediction
by: Kilgour, Michael, et al.
Published: (2023)
by: Kilgour, Michael, et al.
Published: (2023)
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)
Active-Spin-State-Derived Descriptor for Hydrogen Evolution Reaction Catalysis
by: Tan, Yu, et al.
Published: (2025)
by: Tan, Yu, et al.
Published: (2025)
Challenges in the Theory and Atomistic Simulation of Metal Electrodeposition
by: Chaudhuri, Shayantan, et al.
Published: (2024)
by: Chaudhuri, Shayantan, et al.
Published: (2024)
Constant-Potential Machine Learning Molecular Dynamics Simulations Reveal Potential-Regulated Cu Cluster Formation on MoS$_{2}$
by: Zhou, Jingwen, et al.
Published: (2024)
by: Zhou, Jingwen, et al.
Published: (2024)
SEAMM: A Simulation Environment for Atomistic and Molecular Modeling
by: Saxe, Paul, et al.
Published: (2025)
by: Saxe, Paul, 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)
Stochastic Cluster Expansion for Excited State Energies
by: Canestraight, Annabelle, et al.
Published: (2026)
by: Canestraight, Annabelle, et al.
Published: (2026)
Energy Window Muffin Tin Orbitals (EWMTO) and Energy Window Linear Muffin Tin orbitals (EWLMTO) within the Atomic Sphere Approximation (ASA)
by: Goldstein, Garry
Published: (2024)
by: Goldstein, Garry
Published: (2024)
Edge Irregularity Strength: A Complementary Descriptor to Topological Indices in QSPR and QSAR Studies
by: Kumar, U. Vijaya Chandra, et al.
Published: (2025)
by: Kumar, U. Vijaya Chandra, et al.
Published: (2025)
Computational Analysis of Interface-Driven Spin-Orbit Coupling in Molecular Adsorbates on Transition Metal Dichalcogenides
by: Wang, Zihao, et al.
Published: (2025)
by: Wang, Zihao, et al.
Published: (2025)
Load-Balanced Diffusion Monte Carlo Method with Lattice Regularization
by: Nakano, Kousuke, et al.
Published: (2025)
by: Nakano, Kousuke, et al.
Published: (2025)
Imaging Nanoscale Carrier, Thermal, and Structural Dynamics with Time-Resolved and Ultrafast Electron Energy-Loss Spectroscopy
by: Lee, Wonseok, et al.
Published: (2025)
by: Lee, Wonseok, et al.
Published: (2025)
GW space-time method: Energy band-gap of solid hydrogen
by: Azadi, Sam, et al.
Published: (2020)
by: Azadi, Sam, et al.
Published: (2020)
Chemical Compositions of Soot Samples in Gold Electrode Capacitors: Molecular Simulations
by: Chaban, Vitaly V., et al.
Published: (2024)
by: Chaban, Vitaly V., et al.
Published: (2024)
Machine Learning and Molecular Simulations Reveal Mechanisms of ZIFs Polymorph Selection
by: Méndez, Emilio, et al.
Published: (2026)
by: Méndez, Emilio, et al.
Published: (2026)
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)
Similar Items
-
Gel-Chemistry-Dependent Heavy-Metal Ion Transport and Immobilization in Cementitious Nanopores: A Molecular Dynamics Study
by: Chen, Weiqiang, et al.
Published: (2026) -
Exploring the Electronic and Mechanical Properties of TPDH-Nanotube: Insights from Ab initio and Classical Molecular Dynamics Simulations
by: Quispe, Juan Gomez, et al.
Published: (2024) -
Automated Prediction of Thermodynamic Properties via Bayesian Free-Energy Reconstruction from Molecular Dynamics
by: Spirande, Ekaterina, et al.
Published: (2025) -
Machine Learning Accelerated Descriptor Design for Catalyst Discovery in CO$_2$ to Methanol Conversion
by: Pisal, Prajwal, et al.
Published: (2024) -
Influence of Polymer on Shock-Induced Pore Collapse: Hotspot Criticality through Reactive Molecular Dynamics
by: Macatangay, Jalen, et al.
Published: (2024)