Cover Image

Third-Body Stabilization of Supercritical CO2 in CO Oxidation: Development and Application of a ReaxFF Force Field for the CO/O/CO2 System

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Chowdhury, Emdadul Haque, Aryanpour, Masoud, Shin, Yun Kyung, Ramos-Alvarado, Bladimir, Ihme, Matthias, van Duin, Adri
Format:	Preprint
Published:	2025
Subjects:	Materials Science Chemical Physics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Development and Application of a ReaxFF Reactive Force Field for Ni-Doped MoS$_2$
by: Mohammadtabar, Karen, 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)

Suitability of ReaxFF potential for MD modelling of lithium across low and high temperatures
by: Krstic, Predrag S., et al.
Published: (2025)

Development of an eReaxFF Force Field for BZY20 Solid Oxide Electrocatalysis
by: Hossain, Md Jamil, et al.
Published: (2023)

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)

ReaxFF Simulations of Self-Assembled Monolayers On Silver Surfaces and Nanocrystals
by: Lahouari, Adam, et al.
Published: (2023)

A ReaxFF Potential for Modeling Organic Matter Degradation with Oxybromine Oxidants
by: Jaewoong Hur, et al.
Published: (2024)

Enhancing ReaxFF for Molecular Dynamics Simulations of Lithium-Ion Batteries: An interactive reparameterization protocol
by: De Angelis, Paolo, 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)

Multi‐Stage Decomposition Mechanism of Polycarbosilane During Pyrolysis by a ReaxFF Molecular Dynamics Study
by: Pengfei Zhang, et al.
Published: (2026)

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)

The Anti‐Friction Mechanism of Si‐ DLC Films by Water Molecules: A ReaxFF Molecular Dynamics Study
by: Faye Feng, et al.
Published: (2026)

Tunable Morphologies of Fe‐Embedded Cr‐MOF Derived Catalyst for Efficient CO2 Hydrogenation
by: Swarit Dwivedi, et al.
Published: (2025)

A review of heat transport in solvated gold nanoparticles: Molecular dynamics modeling and experimental perspectives
by: Munshi, Md Adnan Mahathir, et al.
Published: (2025)

Single‐Atom Catalysts Based on the Mo2CO2 MXene for CO Oxidation
by: José D. Gouveia, et al.
Published: (2024)

Supercritical CO 2 ‐Directed Semi‐Metallic (010) Plane on CaTiO 3 for Enhanced Photocatalytic CO 2 Reduction
by: Bo Gao, et al.
Published: (2026)

Looking Inside the Widom Region: Non-Equilibrium Stratification in Supercritical CO2
by: Fruton, Paul, et al.
Published: (2025)

A Review on Solubility Studies of Industrially Important Compounds in Supercritical CO 2
by: Aditya Sinha, et al.
Published: (2025)

Supercritical CO 2 Sorption Within Polymers Used in Medical Devices and Their Packaging
by: Yasmine Masmoudi, et al.
Published: (2025)

Oxidative degradation of glycine in aqueous KOH/K2CO3 solutions for CO2 capture
by: Friday O. Ochedi, et al.
Published: (2024)

Supercritical CO2‐Synthesis of Amorphous Nickel Oxalate Dihydrate for both Enhanced Catalytic Oxygen Evolution and Urea Oxidation Performance
by: Heng Lu, et al.
Published: (2025)

Study on the Gasification Reaction and Structure Evolution of Metallurgical Coke Under CO 2 –CO–N 2 /H 2 –CO 2 –CO–N 2
by: Xiaowei Fu, et al.
Published: (2026)

Explore the Applicability of Nitrile Butadiene Rubber With Different Cyanide Content in Supercritical CO 2 Environment
by: Xi Zhang, et al.
Published: (2025)

Supercritical CO2 Extraction From Leptocarpha rivularis Stalks Using Box–Behnken Design
by: Edgar Uquiche, et al.
Published: (2024)

Effect of Different Tube Structures on Heat Transfer of Supercritical CO2 in Serpentine Micro‐Tubes
by: Chaoqun Lin, et al.
Published: (2024)

Research on the Characteristics and Mechanisms of Supercritical CO2 Displacement of Shale Oil Under Nanoscale Confinement
by: Wei Dang, et al.
Published: (2025)

Thermodynamics and Exergy Analysis on the Oxyfuel Combustion Integrated with Supercritical CO2 Power Cycle System
by: Shilong Wang, et al.
Published: (2025)

In‐Situ Probing CO Activation in Sulfur‐Enhanced Paired Electrocatalysis for CO 2 ‐to‐C 2+ Conversion with Alcohol Oxidation
by: Feng Ming Yap, et al.
Published: (2025)

In‐Situ Probing CO Activation in Sulfur‐Enhanced Paired Electrocatalysis for CO 2 ‐to‐C 2+ Conversion with Alcohol Oxidation
by: Feng Ming Yap, et al.
Published: (2025)

High‐Selectivity Tandem Photocatalytic Methanation of CO2 by Lacunary Polyoxometalates‐Stabilized *CO Intermediate
by: Qian Zhu, et al.
Published: (2024)

High‐Selectivity Tandem Photocatalytic Methanation of CO2 by Lacunary Polyoxometalates‐Stabilized *CO Intermediate
by: Qian Zhu, et al.
Published: (2024)

Competing CO and HCOOH Pathways in CO2 Electroreduction
by: Aiming Huang, et al.
Published: (2024)

Underway pCO2 measurement results in the Atlantic Ocean of Falstaff cruise 77FF20050422
by: Steinhoff, Tobias, et al.
Published: (2006)

Underway pCO2 measurement results in the Atlantic Ocean of Falstaff cruise 77FF20050714
by: Steinhoff, Tobias, et al.
Published: (2006)

Photocatalytic CO 2 Reduction Using CO 2 ‐Binding Enzymes
by: Henrik Terholsen, et al.
Published: (2024)

The Impact of CO2 Regeneration Positions on Electrochemical CO2 Reduction
by: Zhuo Chen, et al.
Published: (2025)

CO 2 Permeability in HNBR: Insights for CO 2 Transport Applications
by: Roberta Di Carlo, et al.
Published: (2025)

Continuous‐Flow Synthesis of Cyclic Carbonate With Supercritical CO 2 Using Polystyrene‐Supported Imidazolium Catalysts
by: Zhibo Yu, et al.
Published: (2025)

Supercritical CO2‐Assisted Foaming of PBST/PHBH Blends: Mechanisms of Morphological Control and Shrinkage Reduction
by: Xiayan Tong, et al.
Published: (2025)

Supercritical CO 2 ‐Guided Passivation Strategies for Oxygen Vacancy Modulation in LaMnO 3
by: Mingzhu Tan, et al.
Published: (2024)